Mrv1909 03212222522D          

 33 37  0  0  0  0            999 V2000
   -4.7468   -1.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7468   -0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0359   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830   -0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830   -1.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0359   -2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   -0.8364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   -1.6730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721   -2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721   -2.9276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610    0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610    1.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083    2.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3972    1.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3972    0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3135    2.0910    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3135    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0244    0.8364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3135   -0.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0244    1.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773    2.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4882    1.6730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4882    0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993    2.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9102    1.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993    2.9276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7468    1.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3285    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982    0.8336    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  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03440

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H23FN4O4/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/h1-4,7-8,13-14,21,30H,5-6,9-12H2,(H,27,31)

> <INCHI_KEY>
ZXEUVLDIXBFJCR-UHFFFAOYSA-N

> <FORMULA>
C24H23FN4O4

> <MOLECULAR_WEIGHT>
450.47

> <EXACT_MASS>
450.1703334

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.001305780637578243

> <JCHEM_AVERAGE_POLARIZABILITY>
45.41177585234806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[3-(4-cyclopropanecarbonylpiperazine-1-carbonyl)-4-fluorophenyl](hydroxy)methyl}-1,2-dihydrophthalazin-1-one

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
1.2487199619999998

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.293061741408131

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.883727707451232

> <JCHEM_PKA_STRONGEST_BASIC>
-0.941389985768728

> <JCHEM_POLAR_SURFACE_AREA>
102.31000000000002

> <JCHEM_REFRACTIVITY>
118.86509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03440

> <NAME>
Olaparib M10 metabolite

$$$$