Mrv0541 02231217572D          

 23 25  0  0  1  0            999 V2000
    5.2863    2.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -1.4822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2764   -0.2249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5619    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337    1.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0271    0.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5487    1.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2764   -1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8476   -0.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895    1.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7497    1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5619   -1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8476   -1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4625    1.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101   -1.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4593    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1785    1.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627   -1.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531    1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531   -2.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04844

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3

> <INCHI_KEY>
MKJIEFSOBYUXJB-UHFFFAOYSA-N

> <FORMULA>
C19H27NO3

> <MOLECULAR_WEIGHT>
317.4226

> <EXACT_MASS>
317.199093735

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6795676211341762

> <JCHEM_AVERAGE_POLARIZABILITY>
36.59489986304856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-one

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.4010616590000007

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.301955985809137

> <JCHEM_PKA_STRONGEST_BASIC>
7.3264962842053185

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
91.3074

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04844

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tetrabenazine

> <SYNONYMS>
1,2,4,6,7,11b-hexahydro-3-isobutyl-9,10-dimethoxy-2H-benzo[a]quinolizin-2-one; 2-oxo-3-isobutyl-9,10-dimethoxy-1,2,3,4,6,7-hexahydro-11bH-benzo[a]quinolizine; 2-oxo-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-benzoquinolizine; Tetrabenazina; Tetrabenazine; Tetrabenazinum

> <PRODUCTS>
Apo-tetrabenazine; Nitoman; PMS-tetrabenazine; Tetrabenazine; Tetrabenazine Tablets; Xenazine

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