Mrv1909 02092020412D          

 28 31  0  0  0  0            999 V2000
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    0.3166   -2.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841   -1.7793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293   -0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1355   -2.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807   -0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141   -0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486   -1.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5333   -1.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049   -2.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917   -3.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071   -2.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013   -0.4134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8862    0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506    1.0077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7301    1.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451    0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786    0.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3635    1.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840    1.0076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196    0.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347   -0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895   -2.7991    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6690    1.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895    1.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335    2.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184    3.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  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
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
 13  6  1  0  0  0  0
  7 18  2  0  0  0  0
 14  7  1  0  0  0  0
 19  8  1  0  0  0  0
 23  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 24  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 25 21  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  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=CC=NC=N1)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>
CATQHDWESBRRQA-UHFFFAOYSA-N

> <FORMULA>
C20H20ClN5O2

> <MOLECULAR_WEIGHT>
397.858

> <EXACT_MASS>
397.130552616

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0013900042174794854

> <JCHEM_AVERAGE_POLARIZABILITY>
41.37562773759163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.632907645804478

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.850470482023592

> <JCHEM_PKA_STRONGEST_BASIC>
1.852958497113061

> <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>
mozenavir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07943

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
SD-0006

> <SYNONYMS>
2-{4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethanol; 5-p-chlorophenyl-3-[N-(2-hydroxyacetyl)piperidin-4-yl]-4-pyrimidin-4-yl-1H-pyrazole

$$$$