Mrv1718010271711072D          

 35 37  0  0  0  0            999 V2000
    3.0199   -0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222   -0.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    2.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874    3.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2566    3.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3005    4.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888    2.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    1.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263    3.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9044    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8589    2.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0851    3.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2013    3.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1899   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4388    2.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263    1.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6189   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458    2.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6982    4.3766    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784    1.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888    3.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1899   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3333    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6189   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610    1.3480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610    0.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1899    0.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  2  0  0  0  0
 15  4  1  0  0  0  0
 16  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17  8  1  0  0  0  0
 17 11  1  0  0  0  0
 18  7  1  0  0  0  0
 18 12  2  0  0  0  0
 19 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20 12  1  0  0  0  0
 21  9  1  0  0  0  0
 21 20  2  0  0  0  0
 22 10  1  0  0  0  0
 23 13  1  0  0  0  0
 24 15  1  0  0  0  0
 24 20  1  0  0  0  0
 24 22  2  0  0  0  0
 25 16  1  0  0  0  0
 26 14  1  0  0  0  0
 26 21  1  0  0  0  0
 26 22  1  0  0  0  0
 17 27  1  0  0  0  0
 28 18  1  0  0  0  0
 19 29  1  0  0  0  0
 30 23  2  0  0  0  0
 31 23  1  0  0  0  0
 32  8  1  0  0  0  0
 33 10  1  0  0  0  0
 17 34  1  6  0  0  0
 19 35  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET00215

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H26FNO5/c1-14(2)26-21-9-7-18(28)12-20(21)24(15-3-5-16(25)6-4-15)22(26)10-8-17(27)11-19(29)13-23(30)31/h3-10,12,14,17,19,27-29H,11,13H2,1-2H3,(H,30,31)/b10-8+/t17-,19-/m0/s1

> <INCHI_KEY>
YCXJQQVRCVXLTP-CLFQVBOOSA-N

> <FORMULA>
C24H26FNO5

> <MOLECULAR_WEIGHT>
427.4653

> <EXACT_MASS>
427.179501152

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
44.860023906464065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.522383771999999

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.525082994761183

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.542106055282013

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8401489650869784

> <JCHEM_POLAR_SURFACE_AREA>
102.92

> <JCHEM_REFRACTIVITY>
116.83619999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00215

> <NAME>
5-Hydroxyfluvastatin

$$$$