18-Oxocortisol.mol
  Mrv0541 02231218272D          

 30 33  0  0  0  0            999 V2000
   -2.4944   -1.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2088   -2.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944   -0.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799   -0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799   -2.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654   -1.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -2.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -1.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -0.9027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0780   -0.4902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8626   -0.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626    0.5898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8511    1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0373    2.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945    2.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    1.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6103    0.9384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780    0.3348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0718    1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635    0.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510    0.3348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0654    0.7473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -0.4902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0654   -0.9027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0654   -0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3326    1.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -1.3152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -0.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780   -1.3152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  1  0  0  0
 13 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
  4 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  1  0  0  0
 20 27  2  0  0  0  0
 24 28  1  6  0  0  0
  9 29  1  1  0  0  0
 10 30  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM034807

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CC[C@@](O)(C(=O)CO)[C@]1(C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O6/c1-19-6-4-13(24)8-12(19)2-3-14-15-5-7-21(27,17(26)10-22)20(15,11-23)9-16(25)18(14)19/h8,11,14-16,18,22,25,27H,2-7,9-10H2,1H3/t14-,15-,16-,18+,19-,20+,21+/m0/s1

> <INCHI_KEY>
XUQWWIFROYJHCU-FJNAKSJRSA-N

> <FORMULA>
C21H28O6

> <MOLECULAR_WEIGHT>
376.4434

> <EXACT_MASS>
376.188588628

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.41142049292053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14S,15R,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-15-carbaldehyde

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
0.30824278133333294

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.854446840544714

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.418627336232273

> <JCHEM_PKA_STRONGEST_BASIC>
-2.854295100750849

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
98.1918

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18-oxocortisol

> <JCHEM_VEBER_RULE>
0

> <NAME>
18-Oxocortisol

> <CAS>
2410-60-8

$$$$