6166
  -OEChem-10261720083D

 54 57  0     1  0  0  0  0  0999 V2000
    5.2407    0.2480   -0.7329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3202   -0.5516    1.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1796   -2.0595    0.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    1.1130    0.3890 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0494   -0.0147   -0.0895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2799    1.0444   -0.2516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9342   -0.3255    0.1117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3931   -0.4800   -0.4685 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3290    0.3819    0.6797 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4300   -1.3519    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036   -1.5200   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496    2.3730    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734    2.1968    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743    1.9207    0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160    0.7683   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985   -0.0177   -1.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642    2.1049   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0437   -1.7396    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895   -0.6473   -2.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5814   -0.2621    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5532   -1.8018    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4657    0.7322    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1938   -0.5468    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9808   -1.5646    0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615    1.0024    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806    1.1313   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360   -0.3261    1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279    0.1287    1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919   -1.4190    1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426   -2.1926   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581   -1.6746   -1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072   -2.4440    0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138    3.1901    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148    2.7324   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294    3.1595   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516    2.1879    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859    2.2991   -0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    2.3479    1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955    0.8940   -1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9327   -0.8642   -1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759   -0.1118   -2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970    2.2582   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740    2.9298   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256   -1.7543    1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093   -2.6561   -0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215    0.1418   -2.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9549   -1.6065   -2.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4057   -0.6162   -2.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9439   -2.6562    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8385   -1.9272   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0122    1.6373    0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986   -2.3146    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1484   -1.3868    1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9974   -2.2882   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 23  2  0  0  0  0
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  3 54  1  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 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01727

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C1=C2C([H])([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])C([H])([H])[C@]([H])(C(=O)C([H])([H])O)[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1

> <INCHI_KEY>
ZESRJSPZRDMNHY-YFWFAHHUSA-N

> <FORMULA>
C21H30O3

> <MOLECULAR_WEIGHT>
330.4611

> <EXACT_MASS>
330.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.18996451471434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bS,9aR,9bS,11aS)-1-(2-hydroxyacetyl)-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>
3.10

> <JCHEM_LOGP>
3.3313563546666676

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.52426102963915

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.864832827291753

> <JCHEM_PKA_STRONGEST_BASIC>
-3.295317874239208

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
94.40749999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-deoxycorticosterone

> <JCHEM_VEBER_RULE>
0

$$$$