Mrv1909 05262020552D          

 35 39  0  0  0  0            999 V2000
    1.0304    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305    0.1204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8554    0.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2679    0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9819   -1.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2674   -1.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555    1.5493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2680    2.2638    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
    0.6179    0.8349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2055    1.5493    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   -1.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921   -1.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2544   -0.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964   -0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964   -1.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108   -2.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6963   -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
    1.8555    2.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680    3.6926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0306    2.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    4.4070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6181    3.6926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8556    4.4070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6182    2.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181    5.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066    3.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2679    5.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    4.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    3.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    2.9781    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
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 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
  8 23  1  0  0  0  0
 24 34  1  1  0  0  0
 25 29  1  0  0  0  0
 26 30  1  1  0  0  0
 27 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 31  1  6  0  0  0
 28 26  1  0  0  0  0
 24 28  1  0  0  0  0
 28 32  1  6  0  0  0
 34 33  1  0  0  0  0
 34 35  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03140

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12C[C@@H](OC3C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H]3C(O)=O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C24H31NO9/c1-25-8-7-24-6-5-12(33-22-15(23(30)31)17(26)18(27)19(28)20(22)29)9-14(24)34-21-13(32-2)4-3-11(10-25)16(21)24/h3-6,12,14-15,17-20,22,26-29H,7-10H2,1-2H3,(H,30,31)/t12-,14-,15+,17+,18-,19+,20?,22?,24-/m0/s1

> <INCHI_KEY>
JKZNEYUPJVABJD-QHHDFEAKSA-N

> <FORMULA>
C24H31NO9

> <MOLECULAR_WEIGHT>
477.51

> <EXACT_MASS>
477.199881582

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.025278800102308808

> <JCHEM_AVERAGE_POLARIZABILITY>
47.96666790592964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3S,4R)-2,3,4,5-tetrahydroxy-6-{[(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]oxy}cyclohexane-1-carboxylic acid

> <JCHEM_LOGP>
-3.890892678572936

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.61092405940472

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.330603865590404

> <JCHEM_PKA_STRONGEST_BASIC>
8.578719705210377

> <JCHEM_POLAR_SURFACE_AREA>
149.15

> <JCHEM_REFRACTIVITY>
119.44819999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <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>
DBMET03140

> <NAME>
Galantamine glucuronide

$$$$