11300765
  -OEChem-02072016353D

 51 54  0     1  0  0  0  0  0999 V2000
   -5.1911   -1.1213   -0.1553 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8006   -0.2206    0.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377    0.7928    0.2248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0454    0.7084   -0.3751 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1899   -0.4458   -0.2649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7967   -0.5686    0.0479 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6693   -0.3958    0.2711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5614   -1.7785    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187   -1.7772   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2772    0.9658   -0.2116 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0469    2.1181   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0476    1.8231   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1448   -0.3091   -0.6517 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5021    2.1746    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140    1.1873   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043   -0.7222    1.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    1.0617    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7133   -0.5513    1.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352   -1.5232   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412   -0.0540   -0.6346 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8086   -1.3643   -0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184    0.7671    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9204    0.6916   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2514   -0.3709   -1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5509   -2.0086    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492   -2.6086   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106   -1.7641   -1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090   -2.7134   -0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856    1.0027   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964    2.9591    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105    2.2629   -1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684    2.7073   -0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054    2.1391    0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0604   -0.4894   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533    3.1007   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530    2.2288    1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1167    1.3470    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8606    1.6432   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0629   -0.7517    2.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5973    0.0936    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339   -1.6553    1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702    1.0342    1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722    2.0297   -0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7367   -0.4953    2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343    0.2151    2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   -1.5244    2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229   -2.5272   -0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396    0.2475   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517   -2.2292   -1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0137   -0.8331   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637    0.6339   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 50  1  0  0  0  0
  2 20  1  0  0  0  0
  2 51  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  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  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
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 10 29  1  0  0  0  0
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 11 30  1  0  0  0  0
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 13 15  1  0  0  0  0
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 16 39  1  0  0  0  0
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 17 20  1  0  0  0  0
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 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  2  0  0  0  0
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 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01503

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12-17,20-21H,3-6,8,10-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1

> <INCHI_KEY>
RZFGPAMUAXASRE-YSZCXEEOSA-N

> <FORMULA>
C19H30O2

> <MOLECULAR_WEIGHT>
290.447

> <EXACT_MASS>
290.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.4748854766634607e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
34.68277005389339

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bR,5aS,7R,9aR,9bS,11aS)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
2.997742634333334

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377705257052835

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.504275809877356

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8227081287525303

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
85.59379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Ogen

> <JCHEM_VEBER_RULE>
0

$$$$