HMDB04026.mol
  Mrv0541 02231219512D          

 27 30  0  0  0  0            999 V2000
   -2.4797   -0.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4797   -1.8229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7652   -2.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507   -1.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507   -0.9979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7652   -0.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363   -2.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782   -1.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782   -0.9979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3363   -0.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0927   -0.5854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0927    0.2396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3782    0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363    0.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8773   -0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622   -0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8773    0.4946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1322    1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789    1.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782   -0.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507   -0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1941   -2.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363   -1.4104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927   -1.4104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489    1.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392    1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941    2.2354    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  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  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
  9 20  1  1  0  0  0
  5 21  1  1  0  0  0
  2 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
LMDB00443

> <DATABASE_NAME>
LMDB

> <SMILES>
[H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O3/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/h3,14-18,22-23H,4-12H2,1-2H3/t14-,15-,16-,17-,18+,20-,21-/m0/s1

> <INCHI_KEY>
MOIQRAOBRXUWGN-WPWXJNKXSA-N

> <FORMULA>
C21H32O3

> <MOLECULAR_WEIGHT>
332.477

> <EXACT_MASS>
332.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.84067222316535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
2.764110406666668

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.20428950550382

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.864726507378414

> <JCHEM_PKA_STRONGEST_BASIC>
-1.397243649624536

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
95.45889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
21-hydroxypregnenolone

> <JCHEM_VEBER_RULE>
0

> <LMDB_ID>
LMDB00443

> <GENERIC_NAME>
21-Hydroxypregnenolone

$$$$