9835303
  -OEChem-10061700023D

 48 51  0     1  0  0  0  0  0999 V2000
    5.1114   -1.0965    0.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8583    0.0490    0.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9299    0.7008    0.3344 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7000   -0.5665   -0.0896 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5298    0.7672   -0.2779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2823   -0.4743    0.1998 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9324   -1.7878    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0386   -0.2913    0.6254 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4759   -1.8003   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9202    1.8293    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7135   -0.4720   -0.4142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2059    2.0580    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922    1.2106    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142   -0.7103   -1.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4003    0.8675   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974    2.0968   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444   -1.6617    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339   -1.4779   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6614    0.9701    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5470   -0.2104    0.5414 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7952    0.6770    1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057    0.7466   -1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3916   -0.3916    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228   -1.7828    1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315   -2.7173    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363   -0.4580    1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518   -2.0294   -1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0367   -2.6294    0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7233    2.7088    0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8845    2.1485   -0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217   -0.5923   -1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    2.9328   -0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860    2.1378    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    1.3806   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7245    1.6680    1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    0.1202   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -1.6295   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757   -0.7606   -2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044    2.1614   -1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1079    3.0111   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813   -1.7866    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154   -2.5900   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282   -1.4404   -1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5913   -2.3463    0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930    1.9532    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575   -2.0247    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6221   -0.3550    1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4123   -0.7196    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 46  1  0  0  0  0
  2 20  1  0  0  0  0
  2 48  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 20 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01554

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CMXKUJNZWYTFJN-XFUVECHXSA-N/SDF?record_type=3d

> <SMILES>
C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@H]34)[C@@H]1CC[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,12-17,19-20H,2-9H2,1H3/t12-,13-,14+,15+,16-,17-,18-/m0/s1

> <INCHI_KEY>
CMXKUJNZWYTFJN-XFUVECHXSA-N

> <FORMULA>
C18H28O2

> <MOLECULAR_WEIGHT>
276.42

> <EXACT_MASS>
276.208930142

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
33.297181011031164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,5S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,14-diol

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.654037689666666

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.37770530193098

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.524960806331435

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8215065576130297

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
80.8521

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,14-diol

> <JCHEM_VEBER_RULE>
0

$$$$