Mrv1909 05201914262D          

 32 36  0  0  0  0            999 V2000
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    1.3222   -0.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -3.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -3.0215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748   -1.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594   -1.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7725   -2.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010   -3.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163   -3.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3222   -1.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4098    1.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6292    1.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0772    0.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0  0  0  0
  6  7  2  0  0  0  0
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  5 21  1  0  0  0  0
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 31 32  2  0  0  0  0
 28 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14774

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CN(N=C(C2=CC=NN2C2=CC=CC=C2)C1=O)C1=CC=C(C=C1F)N1C=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H17FN6O2/c1-32-21-15-29(19-9-8-17(14-18(19)24)28-13-5-11-25-28)27-22(23(21)31)20-10-12-26-30(20)16-6-3-2-4-7-16/h2-15H,1H3

> <INCHI_KEY>
KVHRYLNQDWXAGI-UHFFFAOYSA-N

> <FORMULA>
C23H17FN6O2

> <MOLECULAR_WEIGHT>
428.427

> <EXACT_MASS>
428.139701974

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
42.820584149440336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-fluoro-4-(1H-pyrazol-1-yl)phenyl]-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)-1,4-dihydropyridazin-4-one

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
4.146328688333333

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.6689297038932671

> <JCHEM_POLAR_SURFACE_AREA>
77.54

> <JCHEM_REFRACTIVITY>
129.2498

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14774

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Balipodect

> <SYNONYMS>
Balipodect

$$$$