Mrv1718010271711072D          

 31 33  0  0  0  0            999 V2000
   -0.2032    6.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6157    6.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6218    6.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032    5.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390    6.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829    7.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8521    6.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960    7.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420    3.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420    4.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0709    3.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4999    3.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4544    6.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6806    7.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565    3.5596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7854    3.5596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0343    6.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6218    5.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275    5.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2144    3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413    6.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2937    8.2383    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1739    4.8741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565    2.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854    2.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9288    3.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2144    2.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275    3.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565    5.2096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565    4.3846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854    4.3846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  2  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17  3  2  0  0  0  0
 18  4  2  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 21 17  1  0  0  0  0
 21 19  2  0  0  0  0
 22 14  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 26 20  2  0  0  0  0
 27 20  1  0  0  0  0
 28  9  1  0  0  0  0
 29 10  1  0  0  0  0
 15 30  1  6  0  0  0
 16 31  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET00214

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C(\[H])[C@]([H])(O)C[C@]([H])(O)CC(O)=O)C1=C(C2=CC=CC=C2N1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20FNO4/c22-14-7-5-13(6-8-14)21-17-3-1-2-4-18(17)23-19(21)10-9-15(24)11-16(25)12-20(26)27/h1-10,15-16,23-25H,11-12H2,(H,26,27)/b10-9+/t15-,16-/m0/s1

> <INCHI_KEY>
POFAWBXODXSMNI-IGXNXKSNSA-N

> <FORMULA>
C21H20FNO4

> <MOLECULAR_WEIGHT>
369.3862

> <EXACT_MASS>
369.137636338

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.0772354403189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.828890048666666

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.54133364430453

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.715795560880031

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8401489646677467

> <JCHEM_POLAR_SURFACE_AREA>
93.55

> <JCHEM_REFRACTIVITY>
100.79119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00214

> <NAME>
N-Deisopropyl-fluvastatin

$$$$