5353627
  -OEChem-09222112023D

 56 58  0     1  0  0  0  0  0999 V2000
    2.2830    4.7666   -0.0171 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851   -3.7442   -1.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456    0.3999   -1.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -1.8502    1.9683 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1118   -0.6907    0.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3894   -1.3243    0.2179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050   -2.7664    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408   -0.5996    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643   -0.4739    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378    0.7219    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9545    0.8239    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -1.3021    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187   -3.3904   -0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592   -3.1838    1.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5509    1.7666    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8348   -0.7514    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8546    1.8991   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478   -2.4431   -0.5360 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1694   -1.6887   -1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7354   -1.7224   -0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3625   -0.2481   -0.7717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7086    0.3309   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2283    1.6365   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1404    2.3702    1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059    2.1748   -1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657   -0.1709    0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    3.3840    1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518    3.1885   -1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634    3.7931    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0507   -0.9058    1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5007   -3.1900    0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555   -1.4799    1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165   -4.4811   -0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005   -3.0432   -1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1819   -3.1792   -1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8417   -2.6892    2.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1628   -4.2651    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3280   -2.9653    1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2484   -1.7488    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967    2.9227   -0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131   -2.5815    0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1061   -2.2563   -1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9618   -1.6714   -2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813   -1.5472   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4384    0.3196   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7796    0.1504   -0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9273    2.4619   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5560    2.0629    2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149    1.7131   -2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9335    0.8730    0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666   -0.5486    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384    3.8547    2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    3.5063   -2.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4255    1.3163   -1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423   -2.3260    2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 18  1  0  0  0  0
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  7 13  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB01095

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FJLGEFLZQAZZCD-VAWYXSNFSA-N/SDF?record_type=3d

> <SMILES>
CC(C)N1C(\C=C\C(O)CC(O)CC(O)=O)=C(C2=CC=CC=C12)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+

> <INCHI_KEY>
FJLGEFLZQAZZCD-VAWYXSNFSA-N

> <FORMULA>
C24H26FNO4

> <MOLECULAR_WEIGHT>
411.473

> <EXACT_MASS>
411.184586484

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0032572176404388163

> <JCHEM_AVERAGE_POLARIZABILITY>
43.59055360650402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.825949093666666

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.644754687748147

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.54045618253606

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8401489650869784

> <JCHEM_POLAR_SURFACE_AREA>
82.69000000000001

> <JCHEM_REFRACTIVITY>
114.85530000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluvastatin

> <JCHEM_VEBER_RULE>
0

$$$$