Mrv1909 06012021012D          

 25 28  0  0  0  0            999 V2000
    1.0303    1.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304    0.1204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8553    0.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    0.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818   -1.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2674   -1.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554    1.5492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2673   -0.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1206    0.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6179    0.8348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9818   -0.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470   -0.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470   -1.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0920   -1.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2543   -0.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963   -0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963   -1.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107   -2.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962   -0.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107   -0.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2679    2.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555    2.9780    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429    3.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410    2.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698    3.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1  7  1  0  0  0  0
 10  2  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
 12  8  1  0  0  0  0
  8 11  2  0  0  0  0
 12  2  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 11 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 17 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 13 12  2  0  0  0  0
  3  2  1  0  0  0  0
  2 16  1  6  0  0  0
 19 20  1  0  0  0  0
  7 21  1  1  0  0  0
 23 22  1  0  0  0  0
 22 24  2  0  0  0  0
 21 22  1  0  0  0  0
 25 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03147

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C2O[C@H]3C[C@@H](OS(O)(=O)=O)C=C[C@]33CCN(C)CC(C=C1)=C23

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO6S/c1-18-8-7-17-6-5-12(24-25(19,20)21)9-14(17)23-16-13(22-2)4-3-11(10-18)15(16)17/h3-6,12,14H,7-10H2,1-2H3,(H,19,20,21)/t12-,14-,17-/m0/s1

> <INCHI_KEY>
AKTHHUZCVUASCM-JDFRZJQESA-N

> <FORMULA>
C17H21NO6S

> <MOLECULAR_WEIGHT>
367.42

> <EXACT_MASS>
367.108958574

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.025700132551269177

> <JCHEM_AVERAGE_POLARIZABILITY>
36.762670041157634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9,15-tetraen-14-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-0.25977047932274

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.864346516086879

> <JCHEM_PKA_STRONGEST_BASIC>
8.578757265424311

> <JCHEM_POLAR_SURFACE_AREA>
85.30000000000001

> <JCHEM_REFRACTIVITY>
92.29669999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,12S,14R)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9,15-tetraen-14-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03147

> <NAME>
Sulfate conjugate of galantamine

$$$$