Mrv1909 06012021042D          

 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
    2.2678    0.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818   -1.2878    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  0  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
    0.6179    0.8348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2055    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   -1.2878    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
    2.2543   -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   -1.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107   -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
   -2.4107   -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  2  0  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
M  END
> <DATABASE_ID>
DBMET03148

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,14H,7-10H2,1-2H3/t14-,17-/m0/s1

> <INCHI_KEY>
QENVUHCAYXAROT-YOEHRIQHSA-N

> <FORMULA>
C17H19NO3

> <MOLECULAR_WEIGHT>
285.343

> <EXACT_MASS>
285.136493476

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9686849299679284

> <JCHEM_AVERAGE_POLARIZABILITY>
30.77766921422301

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,12S)-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-one

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.803082757666668

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.183285526720564

> <JCHEM_PKA_STRONGEST_BASIC>
8.490429156086497

> <JCHEM_POLAR_SURFACE_AREA>
38.769999999999996

> <JCHEM_REFRACTIVITY>
81.2971

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 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>
1

> <DRUGBANK_ID>
DBMET03148

> <NAME>
Galantaminone

> <UNII>
ATP706417H

$$$$