Mrv0541 02231219392D          

 30 33  0  0  1  0            999 V2000
   24.7898  -13.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2959  -13.9614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9527  -13.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9762  -17.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2821  -14.4310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8746  -14.1083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.6277  -14.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2523  -15.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3129  -14.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2062  -14.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2459  -16.0866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.4256  -14.8435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6923  -16.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.4256  -15.6685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.7111  -16.0810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2392  -16.9459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.9967  -15.6685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4675  -17.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6877  -15.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4812  -15.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6992  -16.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2062  -15.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7244  -16.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9835  -17.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7111  -14.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9967  -14.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6082  -16.3248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1726  -16.5869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2418  -17.6060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5682  -15.3385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  2  7  1  0  0  0  0
 10  3  1  6  0  0  0
 13  4  1  6  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
 11  8  1  1  0  0  0
 12  9  1  1  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 14 27  1  6  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 15 28  1  1  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 16 29  1  1  0  0  0
 17 26  1  0  0  0  0
 17 30  1  6  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0087027

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,17-18,22-23,25-26H,3-11H2,1-2H3/t12-,13-,14+,15+,17+,18-,19+,20+,21+/m1/s1

> <INCHI_KEY>
JXCOSKURGJMQSG-AZQJGLEESA-N

> <FORMULA>
C21H34O5

> <MOLECULAR_WEIGHT>
366.4917

> <EXACT_MASS>
366.240624198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.89874608725543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5R,7R,10S,11S,14R,15S)-14-[(1S)-1,2-dihydroxyethyl]-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-17-one

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
0.8838380473333329

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.311743825717326

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.99017402955257

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569620677009655

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
97.44289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-cortolone

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0087027

> <GENERIC_NAME>
Cortolone

$$$$