CQW
  Mrv0541 02241213312D          

 19 22  0  0  0  0            999 V2000
    1.4332   -1.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477   -0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188   -1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246    1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617   -2.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102    1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013   -1.4331    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1057   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412   -2.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477   -1.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188   -0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    0.1849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    0.1849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102   -0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246    0.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2093   -0.0701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942    0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2093    1.2648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  2  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07585

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CNC2=C1C(=NC=N2)N1CCC2=C(C1)N=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C12H11ClN6/c13-7-3-14-11-10(7)12(18-6-17-11)19-2-1-8-9(4-19)16-5-15-8/h3,5-6H,1-2,4H2,(H,15,16)(H,14,17,18)

> <INCHI_KEY>
YFFJXGRXFASBDL-UHFFFAOYSA-N

> <FORMULA>
C12H11ClN6

> <MOLECULAR_WEIGHT>
274.709

> <EXACT_MASS>
274.073372089

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5960452011483395

> <JCHEM_AVERAGE_POLARIZABILITY>
26.86035770399255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-7H-pyrrolo[2,3-d]pyrimidine

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.2411687176666664

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.078123379594535

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.006621590692236

> <JCHEM_PKA_STRONGEST_BASIC>
6.647297118429483

> <JCHEM_POLAR_SURFACE_AREA>
73.49000000000001

> <JCHEM_REFRACTIVITY>
73.651

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07585

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

$$$$