11626560
  -OEChem-10051721293D

 52 55  0     1  0  0  0  0  0999 V2000
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   -3.7086    1.7695   -2.6109 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7524    3.3547    2.1900 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3546   -0.7214   -0.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1450   -0.8210   -0.1106 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8931    1.2551   -0.2046 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334   -2.1014   -0.2132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139   -3.7158    0.6449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1774   -3.1226    0.2446 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1533    0.2441   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.3128   -1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027    0.1550    1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0043    1.4202   -1.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1485    1.2689    1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7967   -0.6541   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612   -1.9181   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767   -2.7687   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -2.2016    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806   -1.2986   -0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061   -3.3860    0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352   -1.6021   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8537    0.2550    0.0347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7967   -2.8128    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624    1.4736   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2981    0.5909   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627    1.8469    1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524    2.2068   -1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    2.9723    1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0291    3.3323   -1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226    3.7150   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861    1.1814   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750    0.4930   -2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4462   -0.6481   -1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6090   -0.8192    1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316    0.2239    2.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6040    1.4028   -2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5212    2.4039   -1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6716    2.2464    1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8527    1.1418    1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3815    0.3634   -0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507    0.3275    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028   -3.8472   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761   -0.3634   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674   -4.1364    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9087   -0.2005    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452    0.4706   -1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6041    1.5811    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 26  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB08865

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](C)(OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1

> <INCHI_KEY>
KTEIFNKAUNYNJU-GFCCVEGCSA-N

> <FORMULA>
C21H22Cl2FN5O

> <MOLECULAR_WEIGHT>
450.337

> <EXACT_MASS>
449.11854397

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.4034443900192413

> <JCHEM_AVERAGE_POLARIZABILITY>
45.43909864919915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.5741167396666658

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.122354155484977

> <JCHEM_POLAR_SURFACE_AREA>
77.99000000000001

> <JCHEM_REFRACTIVITY>
128.43159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$