L47
  Mrv0541 02231217202D          

 23 25  0  0  0  0            999 V2000
    3.2914   -0.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068   -0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937   -0.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498    1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629    0.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090   -0.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8541   -1.0644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291   -1.0644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -0.2798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4416    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0105   -0.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4558   -1.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763   -1.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203   -2.4855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236   -0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082   -0.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797    0.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9666    1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    1.3342    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1381    1.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  6  0  0  0
 10 23  1  1  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03996

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CC(=NN1C(C)=O)C1=C(Cl)C=CC=C1)C1=CC=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15ClN2O2/c1-11(21)20-17(12-5-4-6-13(22)9-12)10-16(19-20)14-7-2-3-8-15(14)18/h2-9,17,22H,10H2,1H3/t17-/m0/s1

> <INCHI_KEY>
QBZAPFWYAPXRGQ-KRWDZBQOSA-N

> <FORMULA>
C17H15ClN2O2

> <MOLECULAR_WEIGHT>
314.766

> <EXACT_MASS>
314.082205441

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003995969290119552

> <JCHEM_AVERAGE_POLARIZABILITY>
32.242048129274565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(5S)-3-(2-chlorophenyl)-5-(3-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.2008428459999996

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.396614345029937

> <JCHEM_PKA_STRONGEST_BASIC>
0.35321257164481484

> <JCHEM_POLAR_SURFACE_AREA>
52.900000000000006

> <JCHEM_REFRACTIVITY>
85.4893

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03996

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01994

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[(5s)-1-Acetyl-3-(2-Chlorophenyl)-4,5-Dihydro-1h-Pyrazol-5-Yl]Phenol

$$$$