14311666
  -OEChem-10261720103D

 50 53  0     1  0  0  0  0  0999 V2000
    5.2966    1.3012   -0.3679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991    2.0817   -0.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3030   -0.4978   -1.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -0.6871   -0.4072 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9541    0.6201   -0.0109 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8880   -0.8562    0.2904 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0325    0.3428   -0.1026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4729    0.2402    0.5307 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0789    1.7950   -0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641    1.7112    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2609    0.4442   -0.8079 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3169   -1.7527   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214   -2.1834   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6233   -1.0403   -0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469   -1.1586    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1426   -2.3288    0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2600    0.7572    1.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3769    1.3260   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489    0.4681    2.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8628    1.0835    0.0985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2832   -1.3884   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2367   -0.2779   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373   -0.6573   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417   -0.8647    1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685    0.2701   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920    1.7985   -1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5406    2.7509   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197    1.9269    1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0683    2.5161   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0914    0.6392   -1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1399   -2.6335   -0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653   -2.0893    0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528   -3.0255    0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106   -2.2492   -1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902   -1.1777    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0284   -1.4561   -1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170   -2.4071    1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912   -3.2756    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528    1.7140    1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596    0.7237    2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248   -0.0320    1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848    1.3666   -1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237    2.3261    0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006    1.5051    2.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243    0.2565    2.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7203   -0.1733    2.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361    1.1296    1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6450   -2.3914   -0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1006    1.0643   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3263    2.0762   -1.5192 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>
DBMET01762

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZOIPFFUVGMVQGE-DTQPDNRZSA-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-DTQPDNRZSA-N

> <FORMULA>
C19H28O3

> <MOLECULAR_WEIGHT>
304.43

> <EXACT_MASS>
304.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
34.899455704232096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bR,8R,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,8R,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

$$$$