58746970
  -OEChem-05021914203D

 47 48  0     1  0  0  0  0  0999 V2000
    1.5638   -2.3817   -1.8805 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530   -1.3330    1.3778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8151   -0.7779    1.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0786    1.6792    0.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214    1.1091    1.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2920    0.2611    0.0524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0878    1.4458   -0.9398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4030   -0.9356   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634   -0.5161   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -0.0625    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264   -1.6797   -0.7244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0627    2.5643   -0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7084    0.9918    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -1.2830   -0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    1.0491   -2.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714    2.3533   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2247   -1.3481    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469   -0.5174    0.2081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0637    0.7452    0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5792   -1.5860    0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5950   -0.1633   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4968   -0.5420    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1137    0.9277    0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9536    0.6145    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914    1.8718   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7605   -1.4244   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504   -1.6897    0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892    0.1928   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700   -0.0009    0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689   -2.3818    0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702    3.5745   -0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0646   -2.2003   -1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580   -0.6878   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500    0.5889   -2.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4038    0.3460   -2.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786    1.9307   -3.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556    3.1784    0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5431   -2.1887    0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5796    0.3912    0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7842    1.5593    0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9099   -2.5911    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2612   -1.0268   -0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6487    0.2134   -1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1401   -3.1550   -2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201   -2.1594    1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3067    0.0567    0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4130    2.3791    0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 44  1  0  0  0  0
  2 18  1  0  0  0  0
  2 45  1  0  0  0  0
  3 22  1  0  0  0  0
  3 46  1  0  0  0  0
  4 23  1  0  0  0  0
  4 47  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
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 14 33  1  0  0  0  0
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 17 20  2  0  0  0  0
 17 38  1  0  0  0  0
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 18 39  1  0  0  0  0
 19 22  2  0  0  0  0
 19 40  1  0  0  0  0
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 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02479

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H]1C=CC2=CC(O)=CC=C2[C@H]1CC[C@@H](O)C[C@@H](O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O5/c1-11-2-3-12-8-13(19)5-7-17(12)16(11)6-4-14(20)9-15(21)10-18(22)23/h2-3,5,7-8,11,14-16,19-21H,4,6,9-10H2,1H3,(H,22,23)/t11-,14+,15+,16-/m0/s1

> <INCHI_KEY>
STGSFABFWFDJSQ-SRMUXQRQSA-N

> <FORMULA>
C18H24O5

> <MOLECULAR_WEIGHT>
320.385

> <EXACT_MASS>
320.162373873

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.331363317155166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,5R)-3,5-dihydroxy-7-[(1S,2S)-6-hydroxy-2-methyl-1,2-dihydronaphthalen-1-yl]heptanoic acid

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.073597861333334

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.670676434661347

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1769723086242365

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7217045984442203

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
88.14769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5R)-7-[(1R,2R,8S,8aR)-3-hydroxy-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$