199
  Mrv0541 02241213032D          

 31 35  0  0  0  0            999 V2000
   -0.5369   -1.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775   -1.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775   -2.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369   -2.7692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514   -2.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360   -2.6116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210   -1.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360   -1.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514   -1.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910   -0.4921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065    0.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209   -0.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209   -1.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065   -1.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920   -1.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920   -0.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0979   -0.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500   -0.9337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4148    1.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8628    2.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0558    1.8617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8009    1.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3529    0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1599    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    0.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499    1.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644    0.9433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644    0.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499   -0.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    0.1183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1788    1.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06876

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(CC1)C1=CC=C(C=C1)C1=CC2=C(NC=C2NC(=O)C2=CN=CC=C2)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24N6O/c1-29-9-11-30(12-10-29)20-6-4-17(5-7-20)19-13-21-22(16-27-23(21)26-15-19)28-24(31)18-3-2-8-25-14-18/h2-8,13-16H,9-12H2,1H3,(H,26,27)(H,28,31)

> <INCHI_KEY>
YJWJKKXGAPWLGT-UHFFFAOYSA-N

> <FORMULA>
C24H24N6O

> <MOLECULAR_WEIGHT>
412.487

> <EXACT_MASS>
412.20115942

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8846622467474737

> <JCHEM_AVERAGE_POLARIZABILITY>
46.59370318247721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine-3-carboxamide

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.698398615333333

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.93287453025829

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.618444213785219

> <JCHEM_PKA_STRONGEST_BASIC>
7.883301885598552

> <JCHEM_POLAR_SURFACE_AREA>
77.14999999999999

> <JCHEM_REFRACTIVITY>
123.93169999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06876

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2,3-B]PYRIDIN-3-YL}NICOTINAMIDE

$$$$