9836181
  -OEChem-03072012283D

 52 55  0     1  0  0  0  0  0999 V2000
    0.6178    3.0883   -0.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9230   -0.1147    0.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9625   -1.3920    0.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1784   -0.5829    0.2452 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6438    0.6700   -0.2196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6790   -0.5186   -0.2237 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0692    0.5254    0.3443 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2793    0.8127    0.3281 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7685   -0.7434   -0.1922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0365    1.9816    0.2180 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5370   -1.9180   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152    2.0398   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0124   -1.9581    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960   -1.6945    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080    1.6259    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7837    0.9475    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753   -0.6043   -1.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1475   -0.5104    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0047   -1.5724    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4085    0.9664    0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5553   -0.2337    0.6429 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9513   -0.8148   -1.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1992   -0.5442    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.6840   -1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595    0.4270    1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657    0.7970    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588    2.1076    1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792   -2.1129   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267   -2.7528    0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217    2.1558   -1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9511    2.9536    0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676   -1.9940    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754   -2.8872   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3085   -1.7479    1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1677   -2.6519   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8924    2.5214    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858    1.9260   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1622    1.8751    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9914    1.0471   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625    0.1475   -2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507   -1.5847   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980   -0.4647   -2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2495   -1.7184   -0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5213   -2.3860    0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5633    1.1351    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2703    1.3080    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5095   -0.1999    1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423    0.0212   -2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926   -1.7285   -1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023   -0.8254   -2.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566    2.9747   -1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2497    0.7350    0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 51  1  0  0  0  0
  2 21  1  0  0  0  0
  2 52  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 19  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 20  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 21  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06622

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13+,14+,15+,17+,18+,19+/m1/s1

> <INCHI_KEY>
VFPMCLQMAUVEHD-UCPSWNCLSA-N

> <FORMULA>
C19H30O3

> <MOLECULAR_WEIGHT>
306.446

> <EXACT_MASS>
306.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.992765398777618e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
35.56318838303472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,3bR,4S,5aR,7S,9aS,9bS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-one

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.4585197396666674

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296339908540592

> <JCHEM_PKA_STRONGEST_BASIC>
-0.514769512141551

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
85.4014

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lugol's iodine

> <JCHEM_VEBER_RULE>
0

$$$$