Mrv1652305231918042D          

 25 28  0  0  1  0            999 V2000
   10.4450  -10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4450  -11.3104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1595  -11.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8739  -11.3104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8739  -10.4854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1595  -10.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884  -11.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3028  -11.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3028  -10.4854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5884  -10.0729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0173  -10.0729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0173   -9.2479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3028   -8.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884   -9.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8020  -10.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2869   -9.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8020   -8.9930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7305  -11.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1036   -8.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0569   -8.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884  -10.8979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8739   -9.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3028   -9.6604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1036  -10.8934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8937  -12.1549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  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  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  6  0  0  0
 12 19  1  1  0  0  0
 17 20  1  1  0  0  0
 10 21  1  6  0  0  0
  5 22  1  1  0  0  0
  9 23  1  1  0  0  0
 11 24  1  6  0  0  0
  4 25  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0334651

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,17+,18+,19+/m1/s1

> <INCHI_KEY>
CBMYJHIOYJEBSB-GCXXXECGSA-N

> <FORMULA>
C19H32O2

> <MOLECULAR_WEIGHT>
292.4562

> <EXACT_MASS>
292.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
35.19525567353625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5R,7R,10R,11S,14S,15S)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14-diol

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.2037568309999997

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377705356554483

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.2963963211217

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7580100340749988

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
84.63119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,7R,10R,11S,14S,15S)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14-diol

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0334651

> <GENERIC_NAME>
Etiocholanediol

$$$$