Mrv0541 02231217522D          

 27 30  0  0  0  0            999 V2000
    1.6500   -0.1043    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4772    2.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5391    1.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2196    0.3082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4818   -0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0004    0.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0004   -0.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2196   -0.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4351    0.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4351   -0.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1493    0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1493   -0.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801   -1.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7321   -2.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731   -1.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7321    1.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    0.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4772   -2.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182   -2.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6702   -3.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04725

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)CN2C(CC(O)=O)=C(C(=C2C1)C1=CC=CC=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22ClNO2/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27)

> <INCHI_KEY>
UAWXGRJVZSAUSZ-UHFFFAOYSA-N

> <FORMULA>
C23H22ClNO2

> <MOLECULAR_WEIGHT>
379.879

> <EXACT_MASS>
379.13390666

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9936580166812841

> <JCHEM_AVERAGE_POLARIZABILITY>
41.79942311738144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[6-(4-chlorophenyl)-2,2-dimethyl-7-phenyl-2,3-dihydro-1H-pyrrolizin-5-yl]acetic acid

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
5.7245753189999995

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8049881546582816

> <JCHEM_POLAR_SURFACE_AREA>
42.23

> <JCHEM_REFRACTIVITY>
108.78760000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04725

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Licofelone

> <SYNONYMS>
Licofelone

$$$$