11726399
  -OEChem-03212218513D

 46 49  0     0  0  0  0  0  0999 V2000
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   -4.0994   -1.2041    1.6999 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550    2.5066   -1.8159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8027    0.6709    0.3355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0258    3.5145    0.0916 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266    0.0911   -0.8906 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502    1.1274   -1.4969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0867    1.3797   -0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9743    1.3730    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056    2.8292   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6389    2.8157    1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000   -0.6095    0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3784   -1.3285    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295   -1.8724    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3498   -1.7247    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923   -1.1906    0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688   -0.5726    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976   -2.1475   -0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514   -0.2561    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2444   -2.6912   -0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305   -2.8289   -1.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740    0.8142   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364   -0.9770    1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3331    1.5587   -1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3824    1.1738    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431   -0.6188    1.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647    0.4537    1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7269    1.3429   -1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473    0.8845   -0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7424    1.3430    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602    2.8614    0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791    3.3608   -1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9622    2.8408    2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7960    4.4683    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996   -1.5509    1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9226   -0.5496    1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5791   -3.2256   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014   -3.4660   -2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830   -1.8168    1.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834    2.0060   -0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878    1.6003   -2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 18  1  0  0  0  0
  2 12  2  0  0  0  0
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 27 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03439

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MFFUYEOGICAKCK-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$