52939461
  -OEChem-07182316133D

 48 50  0     1  0  0  0  0  0999 V2000
   -0.3861    1.6494    0.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668    2.7044   -0.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5759    2.3307    0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4629   -0.1389    0.0871 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6538    0.3840   -0.3978 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2908    0.3999    0.2989 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6928   -0.6176   -0.2466 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5561    1.5978   -0.0371 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5330   -0.8238   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0142   -0.0381    0.2500 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9524    1.0797   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067   -2.0346    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530   -0.3493    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -2.1264   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040   -2.6477   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7399    1.4417    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    2.0744    1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103   -0.4703   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497   -3.2326    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7759   -1.1300    1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5571   -0.0525   -0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4889    0.4196   -1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187    0.2800    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913   -0.5850   -1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331   -0.2613    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    1.0955   -1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536    1.6796    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756   -2.6672    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2686   -2.0653    1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1860   -0.3713    1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6964   -0.9409   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678   -3.7260   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935   -2.5625   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5324    2.5611    1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569    2.8334    1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328    1.2591    2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549    0.0497   -1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679   -1.5418   -0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9233    3.3992   -0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3201   -3.8582   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213   -2.8745    0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447   -3.8629    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7075   -0.8620    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8971   -2.1371    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0063   -1.1702    1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7095   -0.9964   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4943    0.2159   -0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3608    0.7362   -1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 39  1  0  0  0  0
  3 16  2  0  0  0  0
  4 18  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17111

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CCC(C)=C3CC[C@@](C)(O)[C@]3([H])[C@@]1([H])OC(=O)[C@H]2CN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H27NO3/c1-10-5-6-12-13(9-18(3)4)16(19)21-15(12)14-11(10)7-8-17(14,2)20/h12-15,20H,5-9H2,1-4H3/t12-,13-,14-,15-,17+/m0/s1

> <INCHI_KEY>
ZPBIJIIQXPRJSS-WNZSCWOMSA-N

> <FORMULA>
C17H27NO3

> <MOLECULAR_WEIGHT>
293.407

> <EXACT_MASS>
293.199093733

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0010882542103305

> <JCHEM_AVERAGE_POLARIZABILITY>
33.50992327097679

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,3aS,9R,9aS,9bS)-3-[(dimethylamino)methyl]-9-hydroxy-6,9-dimethyl-2H,3H,3aH,4H,5H,7H,8H,9H,9aH,9bH-azuleno[4,5-b]furan-2-one

> <JCHEM_LOGP>
1.2560259786666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.62507182571925

> <JCHEM_PKA_STRONGEST_BASIC>
9.257407833544342

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
82.35819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3R,3aS,9R,9aS,9bS)-3-[(dimethylamino)methyl]-9-hydroxy-6,9-dimethyl-3H,3aH,4H,5H,7H,8H,9aH,9bH-azuleno[4,5-b]furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$