PQB
  Mrv0541 02241214052D          

 28 30  0  0  0  0            999 V2000
   -1.6234   -0.1983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4519   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982   -1.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844   -2.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914   -2.3328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0039   -1.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8244   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3093   -2.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1298   -2.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4653   -1.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2858   -1.2734    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9804   -0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163   -0.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307   -1.3408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163   -0.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982    0.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982    1.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163    1.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    1.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452    1.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597    1.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    1.5467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8742    2.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886    1.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031    1.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    0.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3685    1.8387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 23 28  1  6  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08424

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(CO)COC1=CC(=CC=C1)C(=O)C1=C(N)N(N=C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18FN3O4/c20-13-4-6-14(7-5-13)23-19(21)17(9-22-23)18(26)12-2-1-3-16(8-12)27-11-15(25)10-24/h1-9,15,24-25H,10-11,21H2/t15-/m0/s1

> <INCHI_KEY>
IJDQETGUEUJVTB-HNNXBMFYSA-N

> <FORMULA>
C19H18FN3O4

> <MOLECULAR_WEIGHT>
371.3623

> <EXACT_MASS>
371.128134284

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.533018600499344e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
37.60949784282844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-{3-[5-amino-1-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenoxy}propane-1,2-diol

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
2.0933761309999994

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.562425936840443

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.624307301399394

> <JCHEM_PKA_STRONGEST_BASIC>
2.1923076033351907

> <JCHEM_POLAR_SURFACE_AREA>
110.60000000000001

> <JCHEM_REFRACTIVITY>
97.8833

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08424

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE

$$$$