18-Hydroxycortisol.mol
  Mrv0541 02231218312D          

 30 33  0  0  0  0            999 V2000
   -2.5958   -1.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3102   -2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -0.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813   -0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813   -2.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1668   -1.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523   -2.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621   -1.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621   -0.8908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9766   -0.4783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7612   -0.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461   -0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7612    0.6017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7704    1.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0289    2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4727    2.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102    1.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089    0.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766    0.3467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8054    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621    0.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523    0.3467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1668    0.7592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523   -0.4783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1668   -0.8908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1668   -0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0662    1.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523   -1.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621   -0.0658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766   -1.3033    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  1  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>
NP0086581

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O6/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/h8,14-16,18,22-23,25,27H,2-7,9-11H2,1H3/t14-,15-,16-,18+,19-,20+,21+/m0/s1

> <INCHI_KEY>
HESFZGWRDUVOMS-FJNAKSJRSA-N

> <FORMULA>
C21H30O6

> <MOLECULAR_WEIGHT>
378.4593

> <EXACT_MASS>
378.204238692

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.12249478863866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14S,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-15-(hydroxymethyl)-2-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
-0.005604722000000263

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.820640048346302

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.506342030933428

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8021393024986025

> <JCHEM_POLAR_SURFACE_AREA>
115.06000000000002

> <JCHEM_REFRACTIVITY>
99.1747

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18-hydroxycortisol

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0086581

> <GENERIC_NAME>
18-Hydroxycortisol

$$$$