Mrv0541 02231215152D          
 
 26 29  0  0  1  0            999 V2000
   17.5799   -9.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2899  -10.2670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8630  -10.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5832   -9.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2899  -11.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0068   -9.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1495   -9.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8595  -11.0867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8699   -8.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2968   -8.6171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0068  -11.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7169  -10.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1530   -9.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4429  -10.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8732   -7.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7169  -11.0936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4429   -8.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7260   -9.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4338  -11.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7260   -9.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4338  -12.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1506  -11.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1506  -12.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8606  -11.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8606  -12.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5774  -12.7401    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  9 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  6  0  0  0
 17 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
  9 13  1  0  0  0  0
 12 16  1  0  0  0  0
 18 20  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01117

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=C([C@H]2CC[C@@H](CC2)C2=CC=C(Cl)C=C2)C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,26H,5-8H2/t13-,15-

> <INCHI_KEY>
InChIKey=KUCQYCKVKVOKAY-CTYIDZIISA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.55113071275029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
366.102272181

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H19ClO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-3-[(1r,4r)-4-(4-chlorophenyl)cyclohexyl]-1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
4.997646357666667

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MASS>
366.837

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.23386811185948

> <JCHEM_PKA_STRONGEST_BASIC>
-4.126766087872874

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
103.10650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atovaquone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01117

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Atovaquone

> <BRANDS>
MEPRON

$$$$