Mrv0541 02231219572D          

 25 28  0  0  1  0            999 V2000
   24.2297  -19.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2485  -15.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7628  -19.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7829  -17.3725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.4973  -17.7849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.2117  -17.3725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.2117  -16.5475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0322  -17.7906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.7829  -16.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4973  -16.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5106  -18.6440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.9922  -17.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0255  -18.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2676  -17.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9922  -16.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4737  -16.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7697  -19.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2117  -15.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0386  -16.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2539  -19.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4857  -17.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4788  -18.6557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.3902  -17.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9721  -18.2435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4437  -18.0020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  2 15  2  0  0  0  0
 22  3  1  1  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  6  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  6  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  1  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0087186

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C=C2C[C@@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-15,17,20-21H,3-9H2,1-2H3/t12-,13-,14-,15-,17-,18-,19-/m0/s1

> <INCHI_KEY>
OLPSAOWBSPXZEA-GCNMQWDSSA-N

> <FORMULA>
C19H28O3

> <MOLECULAR_WEIGHT>
304.4238

> <EXACT_MASS>
304.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.00396512352483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,5S,9R,10R,11S,15S)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-one

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
2.2088477183333333

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.25349888537043

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20423342151809

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8087658381000774

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
86.0974

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7b-Hydroxy-DHEA

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0087186

> <GENERIC_NAME>
7b-Hydroxydehydroepiandrosterone

$$$$