Mrv1718012151718362D          

 31 34  0  0  0  0            999 V2000
   -3.7751    0.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7762   -0.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0632    0.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477    0.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475   -0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569   -0.6111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686    0.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573    0.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3164    1.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499    2.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0921    0.7238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000    2.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272    0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031   -0.7114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151    0.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091   -1.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -2.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5371   -2.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614   -2.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7814   -1.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3711   -0.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5482   -0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657    1.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7814    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611   -1.5924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465   -2.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 13 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9  5  1  0  0  0  0
 17 20  1  0  0  0  0
  4  1  1  0  0  0  0
 20 21  2  0  0  0  0
  9 10  1  0  0  0  0
 20 22  1  0  0  0  0
  5  6  1  0  0  0  0
 22 23  2  0  0  0  0
 10 11  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 10 12  2  0  0  0  0
 25 26  1  0  0  0  0
  2  3  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 11 13  1  0  0  0  0
  3  6  2  0  0  0  0
  4 28  1  0  0  0  0
 11 14  2  0  0  0  0
 28 29  1  0  0  0  0
 13 15  1  0  0  0  0
  3 30  1  0  0  0  0
  1  2  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05532

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C2C(NC=C2C(=O)C(=O)N2CCN(CC2)C(=O)C2=CC=CC=C2)=C(OC)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N4O5/c1-30-16-13-24-20(31-2)18-17(16)15(12-23-18)19(27)22(29)26-10-8-25(9-11-26)21(28)14-6-4-3-5-7-14/h3-7,12-13,23H,8-11H2,1-2H3

> <INCHI_KEY>
DBPMWRYLTBNCCE-UHFFFAOYSA-N

> <FORMULA>
C22H22N4O5

> <MOLECULAR_WEIGHT>
422.441

> <EXACT_MASS>
422.159019824

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.347275130281446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-benzoylpiperazin-1-yl)-2-{4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl}ethane-1,2-dione

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.2192899170000007

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.601983614255465

> <JCHEM_PKA_STRONGEST_BASIC>
2.3458276098979827

> <JCHEM_POLAR_SURFACE_AREA>
104.83000000000001

> <JCHEM_REFRACTIVITY>
113.0326

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-benzoylpiperazin-1-yl)-2-{4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl}ethane-1,2-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05532

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
BMS-488043

$$$$