2KL
  Mrv0541 02241213062D          

 31 34  0  0  0  0            999 V2000
   -3.9507    0.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5382    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9507    1.4867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7757    1.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1882    2.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7132    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283    1.4397    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283    0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436    1.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292    1.5972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147    1.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    1.5972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147    0.3597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292   -0.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147   -1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436   -1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581   -0.8778    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436   -2.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292   -2.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292   -3.3528    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147   -2.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998   -2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142   -2.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -2.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432   -2.1153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294   -1.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969   -2.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1489   -1.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364   -1.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 23  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06969

> <DATABASE_NAME>
drugbank

> <SMILES>
CCNC(=O)C1=CC2=C(N=C(N)N=C2S1)C1=C(Cl)C=C(Cl)C(OCCN2CCCC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23Cl2N5O2S/c1-2-25-19(29)17-10-13-18(26-21(24)27-20(13)31-17)12-9-16(15(23)11-14(12)22)30-8-7-28-5-3-4-6-28/h9-11H,2-8H2,1H3,(H,25,29)(H2,24,26,27)

> <INCHI_KEY>
WJUNQSYQHHIVFX-UHFFFAOYSA-N

> <FORMULA>
C21H23Cl2N5O2S

> <MOLECULAR_WEIGHT>
480.411

> <EXACT_MASS>
479.094951109

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9148776152131177

> <JCHEM_AVERAGE_POLARIZABILITY>
49.784682305053096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-{2,4-dichloro-5-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
4.214581873666667

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.190365797487548

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.899551671596994

> <JCHEM_PKA_STRONGEST_BASIC>
8.03125069706976

> <JCHEM_POLAR_SURFACE_AREA>
93.37

> <JCHEM_REFRACTIVITY>
125.56629999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06969

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide

$$$$