10041070
  -OEChem-09181823003D

 49 52  0     1  0  0  0  0  0999 V2000
    4.4155    0.0317   -1.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1048   -1.0641    0.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873    0.3500   -0.9381 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1779    0.7637    0.3158 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3372   -0.0442   -0.2688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2296    1.2409   -0.0501 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1318    1.6817    1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5168    1.0457    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948   -0.7023   -1.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801    0.0778   -0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2107    1.4997   -1.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803    1.7942    1.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3693   -1.4529    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450   -0.7938   -1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3089   -0.1197   -0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335    2.0528    0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0888    0.7683    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355   -1.2148   -1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6702   -1.7070    1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3228    0.4709    0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1072   -1.8709   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9545   -0.8325    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7794   -1.9752    2.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0347   -0.1119    0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643    2.0599   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958    1.7330    2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036    2.7037    0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2242    1.8219    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    0.6553    1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267   -1.3754   -2.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7328    2.3563   -1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126    1.1553   -2.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715    1.8728   -2.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5179    2.7303    1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9284    1.0912    2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790   -2.2035   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354   -1.6197    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215   -1.5688   -2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882    2.7878   -0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515    2.4907    1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2414    0.1829   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7001   -0.7660   -2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5267   -2.0115   -1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5769   -1.7154    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8833    1.1463    1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747   -2.4453    0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7653   -2.5527   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7505   -2.1716    2.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9111   -2.0016    2.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 41  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 14  2  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 19  1  0  0  0  0
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 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  2  0  0  0  0
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 18 42  1  0  0  0  0
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 19 23  2  0  0  0  0
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 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11372

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@@](O)(CC=C)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h3,8,11,13,18-19,23H,1,4-7,9-10,12H2,2H3/t18-,19+,20+,21+/m1/s1

> <INCHI_KEY>
VWAUPFMBXBWEQY-ANULTFPQSA-N

> <FORMULA>
C21H26O2

> <MOLECULAR_WEIGHT>
310.437

> <EXACT_MASS>
310.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.06287889177162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bS,11aS)-1-hydroxy-11a-methyl-1-(prop-2-en-1-yl)-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.1978969569999993

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.39941919583114

> <JCHEM_PKA_STRONGEST_BASIC>
-0.18157132254290353

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
95.46199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
regumate

> <JCHEM_VEBER_RULE>
1

$$$$