14009229
  -OEChem-04202113253D

 48 51  0     1  0  0  0  0  0999 V2000
   -4.9473    1.1582    0.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9460    0.1211   -0.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5578   -0.7790   -0.2134 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2262    0.4483    0.3457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0059   -0.6806    0.2665 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6990    0.4029   -0.1452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6922    0.5958   -0.2630 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3596   -0.9319    0.2813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4821    1.7890    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1094   -2.0895    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856    1.7970    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667   -2.1394   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939   -1.7965   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373    1.5916    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8155   -1.0091   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0994    0.3060    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3401   -1.1879    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7802    0.7296   -1.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927    1.4987   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320    0.1760    0.3142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5319   -0.7488   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411    0.3626    1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9695   -0.6288    1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906    0.4488   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.9776    1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396    2.0318   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156    2.6015    0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214   -2.9454   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581   -2.1986    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139    1.7901    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352    2.7347    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226   -3.0679    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6072   -2.1755   -1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877   -2.7149    0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901   -2.0468   -1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969    1.6355    1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1295    2.5362   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812   -1.9418    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8592   -1.0437   -1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5645   -1.4136    1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1516   -1.5171   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213    1.6449   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991    0.7804   -2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286   -0.0986   -2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0521    1.6213   -1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662    2.3332    0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7198    0.1187    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4435    0.8771    0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 20  1  0  0  0  0
  2 48  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 11 31  1  0  0  0  0
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 12 33  1  0  0  0  0
 13 17  1  0  0  0  0
 13 34  1  0  0  0  0
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 14 37  1  0  0  0  0
 15 20  1  0  0  0  0
 15 38  1  0  0  0  0
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 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03360

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11-,12-,13-,14+,15+,16-,18-/m0/s1

> <INCHI_KEY>
UOUIARGWRPHDBX-LRMMUPRLSA-N

> <FORMULA>
C18H28O2

> <MOLECULAR_WEIGHT>
276.42

> <EXACT_MASS>
276.208930142

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.449213752182613e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
33.095583326243684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,3bR,5aS,7S,9aS,9bR,11aS)-7-hydroxy-11a-methyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-one

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
3.4672374166666673

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.309468849649495

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3512379990436725

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
79.33379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
19-norandrosterone

> <JCHEM_VEBER_RULE>
1

$$$$