Mrv1718011071714182D          

 18 20  0  0  0  0            999 V2000
   -4.3080   -2.3325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5935   -1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791   -2.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645   -1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8789   -0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5935   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -0.6825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209    0.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354    0.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500    0.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922    0.6942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567    1.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636    1.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226    1.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  2  3  2  0  0  0  0
  7  2  1  0  0  0  0
  5  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8  9  2  0  0  0  0
 13  8  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 14 15  1  0  0  0  0
 11 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01855

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=C(C=C1)C1=CN=C2NC=C(C=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H9ClN2O/c15-12-3-1-9(2-4-12)10-5-13-11(8-18)7-17-14(13)16-6-10/h1-8H,(H,16,17)

> <INCHI_KEY>
TVUWEPVVLTYTMV-UHFFFAOYSA-N

> <FORMULA>
C14H9ClN2O

> <MOLECULAR_WEIGHT>
256.69

> <EXACT_MASS>
256.0403406

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
26.173834071218323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.1855698199999996

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.773794863535908

> <JCHEM_PKA_STRONGEST_BASIC>
2.390325944665025

> <JCHEM_POLAR_SURFACE_AREA>
45.75

> <JCHEM_REFRACTIVITY>
71.4652

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01855

> <NAME>
secondary metabolite of vemurafenib

$$$$