12545
  -OEChem-05252012223D

 40 43  0     1  0  0  0  0  0999 V2000
    2.5410   -1.7591    0.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020   -0.0334    0.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0544    1.6033   -0.1269 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6897    1.1221    0.2117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5208   -0.3873    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6088    1.8592   -0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6526   -1.2251   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0606    0.7788    0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0385   -0.6443    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2162   -0.9376   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758    1.3382   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9585   -0.0367   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2553    3.0088    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4927   -2.6055   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954   -2.3309   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698    2.2171   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615   -0.4791    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200   -3.1551   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448    0.4045    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502    1.7501   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4012   -0.4879   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042    1.3037    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310    2.9317   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864    1.7377   -1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0681    1.1823    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8853    0.7734    1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4467   -0.6519   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6862   -1.2727    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6341    3.6746   -0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0425    3.1933    1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892    3.3152    0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3605   -3.2574   -0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549   -2.8266   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7265    3.2712   -0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007   -4.2261   -0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882    2.4416   -0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -2.0217    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9237   -1.3351   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3664   -0.8154   -0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5732    0.3238   -1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 37  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
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 14 18  2  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
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 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03128

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DZUOQMBJJSBONO-CQSZACIVSA-N/SDF?record_type=3d

> <SMILES>
[H][C@]12CC3=C(C(O)=C(OC)C=C3)C3=CC=CC(CCN1C)=C23

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NO2/c1-19-9-8-11-4-3-5-13-16(11)14(19)10-12-6-7-15(21-2)18(20)17(12)13/h3-7,14,20H,8-10H2,1-2H3/t14-/m1/s1

> <INCHI_KEY>
DZUOQMBJJSBONO-CQSZACIVSA-N

> <FORMULA>
C18H19NO2

> <MOLECULAR_WEIGHT>
281.355

> <EXACT_MASS>
281.141578856

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000065721883526

> <JCHEM_AVERAGE_POLARIZABILITY>
31.895988237172645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9R)-4-methoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-3-ol

> <JCHEM_LOGP>
3.240175440333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.72890042372958

> <JCHEM_PKA_STRONGEST_BASIC>
7.724567988146499

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
84.47040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(9R)-4-methoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$