Mrv1718010271700242D          

 31 33  0  0  0  0            999 V2000
    2.5391    0.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260   -0.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976   -1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414    0.0159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740   -0.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740   -1.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404   -1.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404   -2.5314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9549   -2.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740   -2.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884   -2.5314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1884   -1.7064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029   -2.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174   -2.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3319   -2.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174   -1.7064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934    0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615    0.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615    2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865    2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865    0.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9780   -0.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -1.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472   -0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3319   -1.0038    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757    0.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911    0.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  5 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
  4 24  1  0  0  0  0
 18 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00213

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)N1C(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)=C(C2=CC=C(O)C=C12)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H26FNO5/c1-14(2)26-21(10-8-17(27)11-19(29)13-23(30)31)24(15-3-5-16(25)6-4-15)20-9-7-18(28)12-22(20)26/h3-10,12,14,17,19,27-29H,11,13H2,1-2H3,(H,30,31)/b10-8+/t17-,19-/m1/s1

> <INCHI_KEY>
WSYBZSUCJJHTIP-FDGXHLLTSA-N

> <FORMULA>
C24H26FNO5

> <MOLECULAR_WEIGHT>
427.472

> <EXACT_MASS>
427.179501104

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
44.97374790136014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,5S,6E)-7-[3-(4-fluorophenyl)-6-hydroxy-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.522383771999999

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.504305152988636

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.54189695542921

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8401489650869784

> <JCHEM_POLAR_SURFACE_AREA>
102.92

> <JCHEM_REFRACTIVITY>
116.83620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5S,6E)-7-[3-(4-fluorophenyl)-6-hydroxy-1-isopropylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00213

> <NAME>
6-Hydroxyfluvastatin

$$$$