115
  Mrv0541 02241213022D          

 32 34  0  0  0  0            999 V2000
    2.1063   -0.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188   -0.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3438   -0.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563   -0.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3438   -1.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188   -1.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993   -0.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    0.4974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115   -1.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0984   -0.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862   -1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577   -2.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446   -2.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400   -2.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531   -2.8668    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5027    0.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7882    1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593    1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7882    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738    0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593    0.5743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6448    0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304    0.5743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2159    0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383    1.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229    1.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304    1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650    0.8663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304   -0.0096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 22 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  1  0  0  0
 24 32  1  1  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06846

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](O)(CCC1=C(C2=C(C=CC=C2)N1C(C)C)C1=CC=C(F)C=C1)C[C@@]([H])(O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H28FNO4/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/h3-10,15,18-19,27-28H,11-14H2,1-2H3,(H,29,30)/t18-,19-/m1/s1

> <INCHI_KEY>
InChIKey=MVPCJBDHTUCOBT-RTBURBONSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.66372791849896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
413.200236594

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H28FNO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,5R)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyheptanoic acid

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
3.793355830333333

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MASS>
413.4818

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.883349657629715

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.615837409158108

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7272688783427874

> <JCHEM_POLAR_SURFACE_AREA>
82.69000000000001

> <JCHEM_REFRACTIVITY>
114.04669999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5R)-7-[3-(4-fluorophenyl)-1-isopropylindol-2-yl]-3,5-dihydroxyheptanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06846

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-[3-(4-FLUORO-PHENYL)-1-ISOPROPYL-1H-INDOL-2-YL]-3,5-DIHYDROXY-HEPTANOIC ACID

$$$$