Mrv1909 05262021022D          

 25 28  0  0  0  0            999 V2000
    1.0303    1.5494    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
    1.8555    0.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680    0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9819   -1.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2674   -1.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8556    1.5494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2681    2.2640    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    0.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6179    0.8349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2054    1.5494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9819   -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   -1.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0920   -1.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545   -0.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8965   -0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8965   -1.6189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109   -2.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6964   -0.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108   -0.4632    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254   -0.0508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106   -1.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962   -0.8755    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  1  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
 22 25  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03142

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H19NO6S/c1-17-7-6-16-5-4-11(18)8-13(16)22-15-12(23-24(19,20)21)3-2-10(9-17)14(15)16/h2-5,11,13,18H,6-9H2,1H3,(H,19,20,21)/t11-,13-,16-/m0/s1

> <INCHI_KEY>
AVISFYJLJIUZGB-RBOXIYTFSA-N

> <FORMULA>
C16H19NO6S

> <MOLECULAR_WEIGHT>
353.39

> <EXACT_MASS>
353.09330851

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03172317807290814

> <JCHEM_AVERAGE_POLARIZABILITY>
35.0888832165749

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-0.9359631564372899

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.810376331122423

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9223871571015267

> <JCHEM_PKA_STRONGEST_BASIC>
8.484622846190632

> <JCHEM_POLAR_SURFACE_AREA>
96.30000000000001

> <JCHEM_REFRACTIVITY>
87.81439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,12S,14R)-14-hydroxy-9-methoxy-4-methyl-11-oxa-4lambda5-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9,15-tetraen-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03142

> <NAME>
Sulfate conjugate of O-desmethyl-galantamine

> <UNII>
6UF6U93C58

$$$$