I47
  Mrv0541 02241213452D          

 28 31  0  0  0  0            999 V2000
    1.7007    1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681    0.6176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132   -0.1670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882   -0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332    0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007    1.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486    0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033   -0.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152    2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152    3.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007    3.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862    3.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862    2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3645    0.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491    0.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206    1.3825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7075    1.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771    1.6795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388   -1.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6539   -2.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666   -2.1693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021   -1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0172   -0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007    4.4026    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6515   -2.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159   -3.5904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720   -2.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569   -3.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  8  1  0  0  0  0
  5  4  1  0  0  0  0
  5  7  1  0  0  0  0
  6  1  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 23  1  0  0  0  0
  9  6  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18  7  2  0  0  0  0
 18 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 25  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 11  1  0  0  0  0
 25 27  1  0  0  0  0
 26 25  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07943

> <DATABASE_NAME>
drugbank

> <SMILES>
OCC(=O)N1CCC(CC1)C1=NNC(=C1C1=NC=NC=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20ClN5O2/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27/h1-5,8,12,14,27H,6-7,9-11H2,(H,24,25)

> <INCHI_KEY>
InChIKey=CATQHDWESBRRQA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.37562773763099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
397.130552616

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H20ClN5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{4-[5-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-3-yl]piperidin-1-yl}-2-hydroxyethan-1-one

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
1.5859085833333335

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MASS>
397.858

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.661621235481086

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.439908941249115

> <JCHEM_PKA_STRONGEST_BASIC>
1.5449077606951098

> <JCHEM_POLAR_SURFACE_AREA>
95.00000000000001

> <JCHEM_REFRACTIVITY>
107.28359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{4-[5-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-3-yl]piperidin-1-yl}-2-hydroxyethanone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07943

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethanol

$$$$