Mrv1909 06012021172D          

 26 29  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
    2.2679    0.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818   -1.2877    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  1  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
   -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
    0.6178    0.8348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2054    1.5492    0.0000 H   0  0  0  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   -1.2877    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
    2.2544   -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   -1.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108   -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
   -2.4108   -0.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554    2.9782    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429    3.6928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5700    3.3908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409    2.5657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1  7  1  0  0  0  0
 11  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 13  1  0  0  0  0
  6 15  1  0  0  0  0
 14  9  1  0  0  0  0
  9 13  2  0  0  0  0
 14  2  1  0  0  0  0
  7  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 19 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 15 14  2  0  0  0  0
  3  2  1  0  0  0  0
  2 18  1  6  0  0  0
 21 22  1  0  0  0  0
 24 23  1  0  0  0  0
 23 26  2  0  0  0  0
 25 23  2  0  0  0  0
  8 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03153

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12C[C@H](OS(O)(=O)=O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3

> <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+/m1/s1

> <INCHI_KEY>
AKTHHUZCVUASCM-IFIJOSMWSA-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>
37.44825748191142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,12S,14S)-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>
DBMET03153

> <NAME>
Sulfate conjugate of epigalantamine

$$$$