9548753
  -OEChem-04202113113D

 48 51  0     1  0  0  0  0  0999 V2000
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    4.9190    0.1421    1.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161   -0.7827   -0.2746 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2961    0.4501    0.2293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9365   -0.6795    0.2809 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7409    0.3996   -0.3386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6508    0.5917   -0.2235 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4239   -0.9301    0.0665 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4291    1.7874   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1738   -2.0885    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126    1.7989    0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050   -2.1429   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398   -1.7982    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6034    1.5930    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8552   -1.0137   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295    0.3069    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610   -1.1855    0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8211    0.7105   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0363    1.5002   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7072    0.1792   -0.0580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5488   -0.7638   -1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694    0.3756    1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411   -0.6167    1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6743    0.4342   -1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4831   -0.9664    1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    2.0193   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0667    2.6058    0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788   -2.9490   -0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808   -2.1862    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819    1.8027    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807    2.7331    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801   -3.0677   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5868   -2.1895   -1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7030   -2.7115    0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9945   -2.0580   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    1.6505    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1748    2.5332   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3209   -1.9421   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8252   -1.0599   -1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4263   -1.3998    1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1074   -1.5220   -0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756    1.6236   -1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671    0.7556   -2.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939   -0.1218   -2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233    1.6157   -1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6143    2.3362   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6912    0.1270   -0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3543   -0.7019    1.5604 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
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  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
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 14 37  1  0  0  0  0
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 17 41  1  0  0  0  0
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 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>
DBMET03358

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UOUIARGWRPHDBX-CQZDKXCPSA-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-CQZDKXCPSA-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>
32.93853957701386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,3bR,5aS,7R,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

$$$$