131668046
  -OEChem-07182217543D

 51 54  0     1  0  0  0  0  0999 V2000
   -1.8417   -2.1977   -2.4124 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6467   -0.4823    1.9344 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650   -4.6796   -0.8580 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2760   -2.3819    1.6472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327    0.9063    0.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1084    0.9789    0.0181 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5611   -1.5487   -0.4642 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997    2.1315    0.5878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217    4.1773   -0.1083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1200    3.5800   -0.1241 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324   -0.0997   -0.2799 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2080    0.3671   -1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8085   -0.6086    0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0933   -0.8137   -1.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209   -1.6112    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7696    0.9161   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490    2.1107    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596    2.8188    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352    2.4601    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254    1.4859    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4169   -0.1081   -0.8398 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4632    1.8559    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322    3.7796   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278   -1.4554   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561    3.2025   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7071   -0.0405   -1.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183   -2.4590   -0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7631   -1.6961    1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442   -3.7034   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891   -2.9406    1.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798   -3.9443    1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.9128   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8128    1.1650   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531    0.7835   -2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589   -1.0794    1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2488    0.2226    1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444   -1.5273   -2.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9723   -0.4836   -2.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3358   -2.1888   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3235    0.0455   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3934    3.8059    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710    0.4379    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977    0.1049   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849    4.5930   -0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5886   -0.1765   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7346   -0.8016   -2.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8109    0.9446   -2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9996   -3.1445    2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7839    2.9073   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3197    4.5658   -0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7442   -4.9132    1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
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  6  8  1  0  0  0  0
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  7 39  1  0  0  0  0
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 30 48  1  0  0  0  0
 31 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03537

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](C)(OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNC(=O)C1)C1=C(Cl)C=CC(F)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C21H20Cl2FN5O2/c1-11(19-15(22)2-3-16(24)20(19)23)31-17-6-12(8-27-21(17)25)13-9-28-29(10-13)14-4-5-26-18(30)7-14/h2-3,6,8-11,14H,4-5,7H2,1H3,(H2,25,27)(H,26,30)/t11-,14?/m1/s1

> <INCHI_KEY>
KLXFBZLBBBMWAI-YNODCEANSA-N

> <FORMULA>
C21H20Cl2FN5O2

> <MOLECULAR_WEIGHT>
464.32

> <EXACT_MASS>
463.0978085

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.993194258453459

> <JCHEM_AVERAGE_POLARIZABILITY>
45.65588451411603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.0102899123333335

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.842717142860035

> <JCHEM_PKA_STRONGEST_BASIC>
5.831812745939194

> <JCHEM_POLAR_SURFACE_AREA>
95.06

> <JCHEM_REFRACTIVITY>
128.34469999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-{6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-3-yl}pyrazol-1-yl)piperidin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$