Mrv1652306131721592D          

 25 26  0  0  0  0            999 V2000
   -3.0915   -0.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665   -0.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816    0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319    0.0179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319   -0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -1.2196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970   -0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816   -1.0620    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464   -1.2196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609   -0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5754   -1.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5754   -2.0446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609   -2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464   -2.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825    1.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970    1.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970    2.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825    2.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319    2.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319    1.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464    1.2554    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1071    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05642

> <DATABASE_NAME>
drugbank

> <SMILES>
O.Cl.CC1=CC2=C(N=C(N=C2S1)N1CCNCC1)C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C17H17FN4S.ClH.H2O/c1-11-10-13-15(12-4-2-3-5-14(12)18)20-17(21-16(13)23-11)22-8-6-19-7-9-22;;/h2-5,10,19H,6-9H2,1H3;1H;1H2

> <INCHI_KEY>
SAURKKOJWIFYSR-UHFFFAOYSA-N

> <FORMULA>
C17H20ClFN4OS

> <MOLECULAR_WEIGHT>
382.88

> <EXACT_MASS>
382.1030383

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
34.876343399229235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-(2-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-2-yl]piperazine hydrate hydrochloride

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
4.365762262999999

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.68014704240983

> <JCHEM_POLAR_SURFACE_AREA>
41.050000000000004

> <JCHEM_REFRACTIVITY>
91.18190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-(2-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-2-yl]piperazine hydrate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05642

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
DDP-225

$$$$