Mrv1909 06012021212D          

 34 38  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
   -2.4105   -0.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250   -0.0506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4105   -1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8395   -1.2881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1250   -1.7007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8395   -0.4631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6961   -1.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5539   -1.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250   -2.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5539   -0.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8394    1.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250    0.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105    1.1867    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
 23 33  1  1  0  0  0
 24 28  1  0  0  0  0
 25 29  1  1  0  0  0
 26 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 30  1  6  0  0  0
 27 25  1  0  0  0  0
 23 27  1  0  0  0  0
 27 31  1  6  0  0  0
 33 32  1  0  0  0  0
 33 34  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03157

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12C[C@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC1C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C23H29NO9/c1-24-7-6-23-5-4-11(25)8-13(23)33-20-12(3-2-10(9-24)15(20)23)32-21-14(22(30)31)16(26)17(27)18(28)19(21)29/h2-5,11,13-14,16-19,21,25-29H,6-9H2,1H3,(H,30,31)/t11-,13+,14-,16-,17+,18-,19?,21?,23+/m1/s1

> <INCHI_KEY>
PMKBDAODHBWTNX-IIQPWFCXSA-N

> <FORMULA>
C23H29NO9

> <MOLECULAR_WEIGHT>
463.483

> <EXACT_MASS>
463.184231518

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.025643336827422692

> <JCHEM_AVERAGE_POLARIZABILITY>
46.30571793381081

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3S,4R)-2,3,4,5-tetrahydroxy-6-{[(1S,12S,14S)-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]oxy}cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-4.533980956476641

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.602599800034703

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3536991963822516

> <JCHEM_PKA_STRONGEST_BASIC>
8.572043777850485

> <JCHEM_POLAR_SURFACE_AREA>
160.15

> <JCHEM_REFRACTIVITY>
114.69699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e+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>
DBMET03157

> <NAME>
O-desmethyl-epigalantamine glucuronide

> <UNII>
CGC7CQT3LU

$$$$