Mrv0541 02231218472D          
 
 28 31  0  0  0  0            999 V2000
    8.9881   -6.8038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2353   -6.3923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7049   -6.3849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9730   -7.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5544   -6.8112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2600   -5.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7049   -5.5548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1464   -6.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2713   -8.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5544   -7.6338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8414   -6.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5715   -5.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9806   -5.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4332   -5.1398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1502   -5.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8414   -8.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1396   -6.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4332   -4.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1396   -7.6338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1388   -3.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6974   -4.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9828   -5.9634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6974   -7.3579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2584   -7.2248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5488   -8.4470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4313   -8.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7291   -3.9146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8380   -4.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  1  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
 14 15  1  0  0  0  0
 17 19  1  0  0  0  0
  7 21  1  1  0  0  0
  1  2  1  0  0  0  0
  1 22  1  1  0  0  0
  1  3  1  0  0  0  0
  3 23  1  6  0  0  0
  1  4  1  0  0  0  0
  2 24  1  6  0  0  0
  2  5  1  0  0  0  0
 10 25  1  6  0  0  0
  2  6  1  0  0  0  0
 19 26  1  6  0  0  0
  3  7  1  0  0  0  0
 18 27  2  0  0  0  0
  3  8  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022296

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,18+,20-,21-/m0/s1

> <INCHI_KEY>
CYKYBWRSLLXBOW-GDYGHMJCSA-N

> <FORMULA>
C21H34O3

> <MOLECULAR_WEIGHT>
334.4929

> <EXACT_MASS>
334.250794954

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.48247006006489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-1-[(1S,2S,5R,7S,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]ethan-1-one

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.1696898879999997

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.296396321121705

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.864726509119038

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569561391635827

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
94.60889999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrodeoxycorticosterone

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022296

> <GENERIC_NAME>
Tetrahydrodeoxycorticosterone

$$$$