Mrv1909 06012021192D          

 22 25  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 O   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 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
 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
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03154

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H19NO4/c1-20-12-3-2-10-9-17(19)7-6-16-5-4-11(18)8-13(16)21-15(12)14(10)16/h2-5,11,13,17-18H,6-9H2,1H3/t11-,13+,16+/m1/s1

> <INCHI_KEY>
CPVWLWPVDPZEKS-FFSVYQOJSA-N

> <FORMULA>
C16H19NO4

> <MOLECULAR_WEIGHT>
289.331

> <EXACT_MASS>
289.131408096

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0006331491095138057

> <JCHEM_AVERAGE_POLARIZABILITY>
30.306830870005474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
-3.4152999999999993

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.704499136972828

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.810363066215698

> <JCHEM_PKA_STRONGEST_BASIC>
3.8017915920188696

> <JCHEM_POLAR_SURFACE_AREA>
79.23

> <JCHEM_REFRACTIVITY>
89.06800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.57e-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>
DBMET03154

> <NAME>
Epigalantamine N-oxide

> <UNII>
5BRJ2JZF7W

$$$$