14311667
  -OEChem-10261720103D

 50 53  0     1  0  0  0  0  0999 V2000
   -5.1218    1.3770    0.4714 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346    2.2891    0.7079 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0506   -0.1866    1.3048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0814   -0.6346    0.4856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8285    0.6151   -0.0200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8062   -0.9198   -0.3131 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1561    0.3152   -0.1744 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5184    0.0768   -0.9230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9113    1.8296    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5601    1.6407   -0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0475    0.5744    0.9217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1729   -1.6994    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -2.2218    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4308   -0.9176    0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878   -1.2314   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202   -2.4517   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2879    0.5424   -1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365    1.2366   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189   -0.0415   -2.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2069    1.2219    0.6367 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2094   -1.3190    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9353   -0.0955    0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7684   -0.4559    1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754   -1.0573   -1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914    0.4012    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    1.9910    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971    2.7424   -0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125    1.6995   -1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0697    2.4947   -0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7742    0.9162    1.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9342   -2.4873    1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279   -2.1771   -0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784   -3.0788   -0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234   -2.1935    1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2743   -1.1591    0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7345   -1.1897    1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789   -2.6631   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880   -3.3468   -0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969    1.4680   -1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542    0.4109   -2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9840   -0.2823   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829    2.2158   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256    1.1596   -1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329    0.9210   -2.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2475   -0.3571   -2.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510   -0.7652   -2.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906    1.3393    1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743   -2.2632    0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5290    0.9524   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7420    2.2173   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 49  1  0  0  0  0
  2 20  1  0  0  0  0
  2 50  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01763

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])([H])C4=C([H])C(=O)[C@@]([H])(O)C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O3/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-15(20)16(21)10-19(11,14)2/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16-,17-,18-,19-/m0/s1

> <INCHI_KEY>
ZOIPFFUVGMVQGE-LXKHFVGGSA-N

> <FORMULA>
C19H28O3

> <MOLECULAR_WEIGHT>
304.43

> <EXACT_MASS>
304.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
34.774777631576605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bR,8S,9aR,9bS,11aS)-1,8-dihydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.494357377

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.53418380340718

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.384810776176383

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839825042993489

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
85.92199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3aS,3bR,8S,9aR,9bS,11aS)-1,8-dihydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-one

> <JCHEM_VEBER_RULE>
0

$$$$