Mrv0541 11221309502D          

 28 31  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    0.3081    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
    7.0003    0.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003   -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
    5.4350    0.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4350   -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   -0.5891    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
    5.1800    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800   -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   -1.7278    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    0.6101    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    0.6101    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
    2.4751   -1.5331    0.0000 O   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
 24 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01315

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H22ClNO3/c1-23(2)12-18-21(14-6-4-3-5-7-14)22(15-8-9-16(24)19(26)10-15)17(11-20(27)28)25(18)13-23/h3-10,26H,11-13H2,1-2H3,(H,27,28)

> <INCHI_KEY>
QUCLYFKWRYCDCG-UHFFFAOYSA-N

> <FORMULA>
C23H22ClNO3

> <MOLECULAR_WEIGHT>
395.879

> <EXACT_MASS>
395.128821282

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1554736751312256

> <JCHEM_AVERAGE_POLARIZABILITY>
42.66295939899773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
5.421009997333334

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.72177029996702

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.618263148791692

> <JCHEM_PKA_STRONGEST_BASIC>
-6.746944127693098

> <JCHEM_POLAR_SURFACE_AREA>
62.459999999999994

> <JCHEM_REFRACTIVITY>
110.76850000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01315

> <NAME>
Licofelone metabolite M2

> <UNII>
N592TK2WFT

$$$$