Mrv1909 05262019202D          

 23 25  0  0  1  0            999 V2000
    4.4804    0.2678    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8052    1.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053    0.3582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6302    0.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0427    1.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073   -1.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072   -1.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303    1.7872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0428    2.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073    0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540    0.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    1.0727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9801    1.7872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218   -1.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -1.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292   -0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712    0.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712   -1.3810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856   -2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9217    0.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363   -0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 12  1  0  0  0  0
  2  8  1  0  0  0  0
 12  3  1  0  0  0  0
  4  5  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 16  1  0  0  0  0
 15 10  1  0  0  0  0
 10 14  2  0  0  0  0
 15  3  1  0  0  0  0
  8  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 20 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 16 15  2  0  0  0  0
  4  3  1  0  0  0  0
  3 19  1  6  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000316

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO3.BrH/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;/h3-6,12,14,19H,7-10H2,1-2H3;1H/t12-,14-,17-;/m0./s1

> <INCHI_KEY>
QORVDGQLPPAFRS-XPSHAMGMSA-N

> <FORMULA>
C17H22BrNO3

> <MOLECULAR_WEIGHT>
368.265

> <EXACT_MASS>
367.078306222

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9742998753351687

> <JCHEM_AVERAGE_POLARIZABILITY>
31.497162860611173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(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-ol hydrobromide

> <JCHEM_LOGP>
1.163042803666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.810376387658271

> <JCHEM_PKA_STRONGEST_BASIC>
8.57875742826793

> <JCHEM_POLAR_SURFACE_AREA>
41.93000000000001

> <JCHEM_REFRACTIVITY>
82.3049

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(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-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000316

> <NAME>
Galantamine hydrobromide

> <DRUG_DRUGBANK_ID>
DB00674

> <DRUG_NAME>
Galantamine

> <CAS_NUMBER>
1953-04-4

> <UNII>
MJ4PTD2VVW

$$$$