Tetrahydrofuran.mol
  Mrv1652305271900302D          

 30 33  0  0  0  0            999 V2000
   -2.3857   -1.5496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3857   -0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713   -0.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713   -1.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568   -1.5496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2423   -1.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722   -1.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722   -0.7246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1866   -0.3121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9712   -0.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4562    0.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712    0.7678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7137    1.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033    2.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866    0.5129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1866    1.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423    0.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423   -0.3121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9568   -0.7246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9568    0.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1002   -1.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189    1.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1002    2.1611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568    0.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9168    2.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568   -2.3746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423   -1.1371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    0.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866   -1.1371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  1  0  0  0
  1 22  1  1  0  0  0
 12 23  1  6  0  0  0
 14 24  1  0  0  0  0
 18 25  2  0  0  0  0
 13 26  2  0  0  0  0
  5 27  1  6  0  0  0
 19 28  1  6  0  0  0
  8 29  1  1  0  0  0
  9 30  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB022310

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,18,22-23,26H,3-11H2,1-2H3/t12-,13-,14-,15-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
SYGWGHVTLUBCEM-SDYDLROXSA-N

> <FORMULA>
C21H32O5

> <MOLECULAR_WEIGHT>
364.4758

> <EXACT_MASS>
364.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.47223298033221

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5S,7S,10S,11S,14R,15S)-5,14-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-one

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.4990142216666678

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.904492965642536

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.576202868308023

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569620405321663

> <JCHEM_POLAR_SURFACE_AREA>
94.82999999999998

> <JCHEM_REFRACTIVITY>
96.67619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,7S,10S,11S,14R,15S)-5,14-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022310

> <GENERIC_NAME>
Tetrahydrocortisone

$$$$