78P
  Mrv0541 02241213172D          

 18 20  0  0  0  0            999 V2000
    1.2549    0.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9694    0.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    0.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147   -0.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9694    1.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397   -0.1813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1482   -0.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345   -1.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838   -0.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9694   -1.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549   -0.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4703   -0.8487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4703    0.4861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549    1.8812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    1.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898    0.1621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432   -1.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123    0.5244    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  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6  4  1  1  0  0  0
  7 17  1  0  0  0  0
  8 17  1  0  0  0  0
  9  3  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  1  1  0  0  0  0
 12  4  2  0  0  0  0
 12 11  1  0  0  0  0
 13  1  1  0  0  0  0
 14  5  1  0  0  0  0
 16  7  1  0  0  0  0
  6 18  1  6  0  0  0
M  END
> <DATABASE_ID>
DB07232

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@]1(CCCN1)C1=NC2=CC=CC(C(N)=O)=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1

> <INCHI_KEY>
JNAHVYVRKWKWKQ-CYBMUJFWSA-N

> <FORMULA>
C13H16N4O

> <MOLECULAR_WEIGHT>
244.2923

> <EXACT_MASS>
244.132411154

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9921266452293847

> <JCHEM_AVERAGE_POLARIZABILITY>
26.315141478935193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazole-7-carboxamide

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
0.20596656636222405

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.013022531891213

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.73148284158085

> <JCHEM_PKA_STRONGEST_BASIC>
9.254747384542844

> <JCHEM_POLAR_SURFACE_AREA>
83.80000000000001

> <JCHEM_REFRACTIVITY>
68.6215

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07232

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Veliparib

> <SYNONYMS>
(2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium; 2-((2R)-2-methylpyrrolidin-2-yl)-1H-benzimidazole-4-carboxamide; 2-[(R)-2-methylpyrrolidin-2-yl]-1H-benzimadazole-4-carboxamide; Veliparib

$$$$