TRZ
  Mrv0541 02241214132D          

 25 26  0  0  0  0            999 V2000
   -0.9445    0.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300    1.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845    0.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300   -0.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445   -0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691    0.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    0.1819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2691   -0.4856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5240   -1.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720   -1.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790    0.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060    1.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8764    1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590    1.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734   -0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0879   -0.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8024   -0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5168   -0.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8024    0.5944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590   -0.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590   -1.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0191    0.7022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8562   -0.8985    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 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  1  0  0  0
  8 24  1  6  0  0  0
  9 10  1  6  0  0  0
  9 25  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08647

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C)[C@]([H])(C(C)C)C2=C(C=C(C)C(=C2)C(=O)CCC(O)=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-11(2)19-13(4)20(5,6)16-9-12(3)14(10-15(16)19)17(21)7-8-18(22)23/h9-11,13,19H,7-8H2,1-6H3,(H,22,23)/t13-,19-/m0/s1

> <INCHI_KEY>
YUTXECPABXNXPU-DJJJIMSYSA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.4345

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9991557555716176

> <JCHEM_AVERAGE_POLARIZABILITY>
36.76181992101526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-oxo-4-[(2S,3S)-1,1,2,6-tetramethyl-3-(propan-2-yl)-2,3-dihydro-1H-inden-5-yl]butanoic acid

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
4.769555182333335

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.978422483808398

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9268350628405146

> <JCHEM_PKA_STRONGEST_BASIC>
-7.456794290459025

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
92.54699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.98e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08647

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Trazeolide

$$$$