Mrv1909 03212222512D          

 27 30  0  0  0  0            999 V2000
   -4.6813   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6813   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9802   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2377   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2377   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9802   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353   -0.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353   -1.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366   -2.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930    2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092    2.0622    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103    0.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528    2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4539    1.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4539    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528    0.4125    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03439

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=C(CC2=NNC(=O)C3=CC=CC=C23)C=C1C(=O)N1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19FN4O2/c21-17-6-5-13(11-16(17)20(27)25-9-7-22-8-10-25)12-18-14-3-1-2-4-15(14)19(26)24-23-18/h1-6,11,22H,7-10,12H2,(H,24,26)

> <INCHI_KEY>
MFFUYEOGICAKCK-UHFFFAOYSA-N

> <FORMULA>
C20H19FN4O2

> <MOLECULAR_WEIGHT>
366.396

> <EXACT_MASS>
366.149204031

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0157404792713471

> <JCHEM_AVERAGE_POLARIZABILITY>
37.0434684925539

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl}-1,2-dihydrophthalazin-1-one

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
1.574139925

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.965654247885446

> <JCHEM_PKA_STRONGEST_BASIC>
7.818030053429552

> <JCHEM_POLAR_SURFACE_AREA>
73.8

> <JCHEM_REFRACTIVITY>
100.56179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl}-2H-phthalazin-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03439

> <NAME>
Olaparib M1 metabolite

$$$$