Mrv1718010261720052D          

 31 33  0  0  1  0            999 V2000
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   -3.5441   -4.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7595   -4.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572   -3.9676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709   -3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3565   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420   -3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275   -2.7346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9275   -1.9096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986   -2.7346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4986   -1.9096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159   -3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448   -3.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303   -1.9096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2017   -4.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6142   -5.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6142   -4.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2017   -3.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9962   -2.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5107    0.4163    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3831   -1.4526    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
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 11 12  1  6  0  0  0
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 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
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 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>
DBMET01671

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=C1C=C(O)C=C2)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-/m0/s1

> <INCHI_KEY>
WSYBZSUCJJHTIP-CLFQVBOOSA-N

> <FORMULA>
C24H26FNO5

> <MOLECULAR_WEIGHT>
427.4653

> <EXACT_MASS>
427.179501152

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
44.72371646390209

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,5R,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>
116.8362

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01671

> <NAME>
6-OH-fluvastatin

$$$$