Mrv2304 08242317512D          

 23 25  0  0  1  0            999 V2000
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    2.3645    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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  2 23  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03700

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12C[C@@H](O)[C@H](CC(C)C)CN1CCC1=CC(OC)=C(O)C=C21

> <INCHI_IDENTIFIER>
InChI=1S/C18H27NO3/c1-11(2)6-13-10-19-5-4-12-7-18(22-3)17(21)8-14(12)15(19)9-16(13)20/h7-8,11,13,15-16,20-21H,4-6,9-10H2,1-3H3/t13-,15-,16-/m1/s1

> <INCHI_KEY>
QPCCFQGYORNUSE-FVQBIDKESA-N

> <FORMULA>
C18H27NO3

> <MOLECULAR_WEIGHT>
305.418

> <EXACT_MASS>
305.199093733

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0010173782557408

> <JCHEM_AVERAGE_POLARIZABILITY>
35.51832044873655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,11bR)-9-methoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinoline-2,10-diol

> <JCHEM_LOGP>
2.5266011503333337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.847969129325831

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.22128339361326

> <JCHEM_PKA_STRONGEST_BASIC>
7.89914015567667

> <JCHEM_POLAR_SURFACE_AREA>
52.93000000000001

> <JCHEM_REFRACTIVITY>
87.91590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,11bR)-9-methoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinoline-2,10-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03700

> <NAME>
9-O-desmethyl-dihydrotetrabenazine

> <UNII>
8M8KZD5UWT

$$$$