156151242
  -OEChem-09062317263D

 51 55  0     0  0  0  0  0  0999 V2000
    1.7299   -1.0855    4.0046 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0552    1.3986    2.5662 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2169   -2.5185   -0.6260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0332   -0.9916   -2.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120    3.0449   -0.1831 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506    4.1458   -0.7112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0199   -1.2882    0.0625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4951   -1.0893    1.2937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -1.0028    2.8765 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610    0.1125   -2.9391 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027   -3.7855   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181   -3.8800   -1.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189   -4.5988   -1.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787   -1.5310    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111   -0.3012   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637    0.6885    0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    1.9744   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989   -1.7711    1.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1733    2.4052   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103    1.6011   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5839    0.4485    1.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514   -0.7812    2.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7485    0.2615    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971    1.0428    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052    3.7489   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052    0.0435   -1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692    1.3810   -2.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7185    0.6017   -2.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4266   -0.3631    1.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046   -0.0723   -1.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922    3.1006    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5185   -0.7822   -1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626   -0.1572    2.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3778   -4.3500    0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156   -3.0171   -2.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -4.4742   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197   -5.6776   -1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930   -4.2130   -2.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960   -2.7243    1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738    1.2660    1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784    4.4594   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206    1.8070   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1388    0.4412   -3.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689    2.3887   -0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819    4.1103    0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    2.8499    1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274    0.8948    2.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6026   -0.4650    3.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8548   -1.8655    0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796   -0.9156    3.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726   -0.7120    2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 32  2  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 31  1  0  0  0  0
  6 25  2  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  7 49  1  0  0  0  0
  8 29  2  0  0  0  0
  9 33  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 10 30  3  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
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 12 35  1  0  0  0  0
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 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
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 16 21  1  0  0  0  0
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 18 22  1  0  0  0  0
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 19 25  1  0  0  0  0
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 26 28  1  0  0  0  0
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 27 42  1  0  0  0  0
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 29 33  1  0  0  0  0
 31 44  1  0  0  0  0
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 31 46  1  0  0  0  0
 33 47  1  0  0  0  0
 33 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18016

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1N=CC(=C1C1=C(F)C(Cl)=CC(OC2CC2)=C1C#N)C1=CC=C2C(=O)NN=C(CN)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H18ClFN6O2/c1-31-22(20-15(8-26)19(33-12-3-4-12)7-17(24)21(20)25)16(10-28-31)11-2-5-13-14(6-11)18(9-27)29-30-23(13)32/h2,5-7,10,12H,3-4,9,27H2,1H3,(H,30,32)

> <INCHI_KEY>
BZKIOORWZAXIBA-UHFFFAOYSA-N

> <FORMULA>
C23H18ClFN6O2

> <MOLECULAR_WEIGHT>
464.89

> <EXACT_MASS>
464.1163797

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.118841775218398

> <JCHEM_AVERAGE_POLARIZABILITY>
44.298446420831795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[4-(aminomethyl)-1-oxo-1,2-dihydrophthalazin-6-yl]-1-methyl-1H-pyrazol-5-yl}-4-chloro-6-cyclopropoxy-3-fluorobenzonitrile

> <JCHEM_LOGP>
2.3340445026719356

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.737000938670688

> <JCHEM_PKA_STRONGEST_BASIC>
8.177475312989376

> <JCHEM_POLAR_SURFACE_AREA>
118.32

> <JCHEM_REFRACTIVITY>
132.82649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-2-methylpyrazol-3-yl}-4-chloro-6-cyclopropoxy-3-fluorobenzonitrile

> <JCHEM_VEBER_RULE>
0

$$$$