PLO
  Mrv0541 02231216272D          

 28 31  0  0  0  0            999 V2000
    1.7642   -0.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763   -0.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    0.5053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6688    0.6505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248    1.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127    0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809    1.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688    1.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115    0.7003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4203    0.0696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2324    0.2148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1400   -0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721   -0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040   -0.2208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9237    0.5551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5750    1.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578    0.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285   -0.1940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5638   -0.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9521   -0.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5349   -0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240   -1.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3521   -0.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2331    0.0589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4880    1.1467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213   -0.4786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7838    1.1220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805   -0.7226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  3 24  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  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
  9 15  1  0  0  0  0
  9 25  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  6  0  0  0
 11 20  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  1  0  0  0
 15 16  1  0  0  0  0
 15 27  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  1  0  0  0
 18 28  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02789

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1

> <INCHI_KEY>
InChIKey=ORNBQBCIOKFOEO-QGVNFLHTSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.05097077416449

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
316.240230268

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H32O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(1S,2R,5S,10S,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethan-1-one

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
3.581358452666668

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MASS>
316.4776

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.403038799839706

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972432940071755

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
93.7567

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pregnenolone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02789

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pregnenolone

$$$$