Mrv1652303182019222D          

 28 31  0  0  0  0            999 V2000
10001.078110001.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.940610000.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7988 9997.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6533 9998.7729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.366610000.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.0781 9998.7729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2268 9999.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5123 9999.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5123 9998.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2268 9997.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9413 9998.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9413 9999.1798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.366010000.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.651510000.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6532 9999.5938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.6532 9997.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3677 9998.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3677 9999.1813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.080510000.4276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.0805 9999.6026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.8651 9999.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.350010000.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.865110000.6826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.865110001.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.578810001.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.149510001.9201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.578810001.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.293410001.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15  4  1  6  0  0  0
 18  5  1  1  0  0  0
  9  3  2  0  0  0  0
 15 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12  2  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 13 19  1  0  0  0  0
 20  6  1  6  0  0  0
 19  1  1  1  0  0  0
 18 20  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000015

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1

> <INCHI_KEY>
WHBHBVVOGNECLV-OBQKJFGGSA-N

> <FORMULA>
C21H30O4

> <MOLECULAR_WEIGHT>
346.4605

> <EXACT_MASS>
346.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.86084842151295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.5839312316666665

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.905648730473413

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.591037618857374

> <JCHEM_PKA_STRONGEST_BASIC>
-3.329982616090181

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
95.80749999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10R,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000015

> <GENERIC_NAME>
Cortexolone

> <SYNONYMS>
11-deoxy-17-hydroxy-Corticosterone; 11-Deoxy-17-hydroxycorticosterone; 11-deoxy-Cortisol; 11-Deoxycortisol; 11-Deoxyhydrocortisone; 11-Desoxy-17-hydroxycorticosterone; 11-Desoxycortisol; 11-Desoxyhydrocortisone; 11-dioxy-Cortisol; 11-Dioxycortisol; 17,21-Dihydroxy-4-pregnene-3,20-dione; 17,21-dihydroxypregn-4-ene-3,20-dione; 17,21-Dihydroxyprogesterone; 17-Hydroxy-11-deoxycorticosterone; 17alpha-Hydroxycortexone; 20-dione 17,21-Dihydroxypregn-4-ene-3; 4-Pregnene-17alpha,21-diol-3,20-dione; Cortodoxone; Reichstein S; Reichstein's compound S; Reichstein's substance S

$$$$