Mrv1909 03212222542D          

 33 37  0  0  0  0            999 V2000
   -4.7464   -1.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7464   -0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0356   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827   -0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827   -1.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0356   -2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8608   -0.8363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8608   -1.6729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719   -2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719   -2.9274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8608    0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8608    1.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082    2.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3971    1.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3971    0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3134    2.0908    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3134    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242    0.8363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3134   -0.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242    1.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771    2.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879    1.6729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879    0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990    2.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098    1.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990    2.9274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464    1.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281    0.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2979    0.8335    0.0000 O   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
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 29  1  0  0  0  0
 12 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03441

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=C(C=C1C(=O)N1CCN(CC1)C(=O)C1CC1)C(=O)C1=NNC(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C24H21FN4O4/c25-19-8-7-15(21(30)20-16-3-1-2-4-17(16)22(31)27-26-20)13-18(19)24(33)29-11-9-28(10-12-29)23(32)14-5-6-14/h1-4,7-8,13-14H,5-6,9-12H2,(H,27,31)

> <INCHI_KEY>
TZIGSMQSELEWLJ-UHFFFAOYSA-N

> <FORMULA>
C24H21FN4O4

> <MOLECULAR_WEIGHT>
448.454

> <EXACT_MASS>
448.154683335

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.001805169517633568

> <JCHEM_AVERAGE_POLARIZABILITY>
44.87403983759026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(4-cyclopropanecarbonylpiperazine-1-carbonyl)-4-fluorobenzoyl]-1,2-dihydrophthalazin-1-one

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
1.8433717969999992

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.742694493073547

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9745183693452115

> <JCHEM_POLAR_SURFACE_AREA>
99.15

> <JCHEM_REFRACTIVITY>
118.41699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.14e-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>
DBMET03441

> <NAME>
Olaparib M12 metabolite

$$$$