46848915
  -OEChem-05201910263D

 49 53  0     0  0  0  0  0  0999 V2000
    1.2732    1.6491    0.6641 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -3.6386   -0.7033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153   -1.4007   -1.5780 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466   -0.7729   -0.4643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5946    1.6219   -0.3897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.3223   -0.6708 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8677    0.4119    0.3509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2017    2.7641   -0.7542 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8185   -0.4717    0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4827    1.3302   -1.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138    0.1432   -0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342   -0.4674   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -1.2455   -1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -2.0540   -0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1135    0.8674    0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394   -2.3713   -0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309    0.1197    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3538    2.3524   -2.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048    0.7520    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8121   -1.3933   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5531    1.0455    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1604   -1.0998   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391    3.2059   -1.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647    0.0959    1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4852    0.8791    0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3577    1.5635    0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878   -0.6640    2.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0083    0.1192    1.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1596   -0.6524    2.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7241    1.4232    0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9504    0.1516    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8849   -4.5865   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612   -2.7831   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871    2.4666   -2.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643   -2.3408   -1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7741    2.0097    0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8895   -1.8466   -0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7062    4.1312   -2.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845    0.1231    1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1750    1.4607    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7569    2.3935    1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249   -1.2471    3.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0765    0.1268    2.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5663   -1.2404    3.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4498    2.1380    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8928   -0.3469    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569   -4.6596   -1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5409   -4.4193    0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747   -5.5667   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 16  1  0  0  0  0
  2 32  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 26  1  0  0  0  0
  8 23  2  0  0  0  0
  9 31  2  0  0  0  0
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 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
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 18 23  1  0  0  0  0
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 19 21  1  0  0  0  0
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 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
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 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
 30 31  1  0  0  0  0
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 32 48  1  0  0  0  0
 32 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14774

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$