Mrv1718010261720132D          

 40 43  0  0  0  0            999 V2000
   -1.3325    0.3065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277   -0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113   -1.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6997   -1.3021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065   -1.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901   -2.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818   -1.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654   -0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606   -0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442    0.7928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087   -0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666    0.5286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507    0.5286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520   -0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568   -0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732    0.7928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5451   -0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499    0.3065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287   -1.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170   -1.3021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239   -1.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075   -2.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -1.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212   -2.0219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337   -2.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709   -3.1067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709   -2.3662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212   -3.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692   -4.2745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105   -3.9042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962   -3.4509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837   -4.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1308   -3.7529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1712   -4.8798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982   -4.5779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837   -2.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1536   -2.3662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1536   -3.1067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962   -2.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541   -1.2786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
  7 39  1  0  0  0  0
 24 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01824

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C1=C([H])C([H])=C2C(=C1[H])C([H])([H])C1=C([H])C(O)=C([H])C([H])=C1N1C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O/c1-19-8-9-20-17-7-6-15(21)11-14(17)10-13-4-2-3-5-16(13)18(20)12-19/h2-7,11,18,21H,8-10,12H2,1H3

> <INCHI_KEY>
YTMQIPGEXLWJTN-UHFFFAOYSA-N

> <FORMULA>
C18H20N2O

> <MOLECULAR_WEIGHT>
280.371

> <EXACT_MASS>
280.157563272

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.854948587579493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-2,5-diazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(19),8,10,12,15,17-hexaen-17-ol

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
3.527632330333333

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.297699568333144

> <JCHEM_PKA_STRONGEST_BASIC>
6.853823826140316

> <JCHEM_POLAR_SURFACE_AREA>
26.71

> <JCHEM_REFRACTIVITY>
86.47959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-2,5-diazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(19),8,10,12,15,17-hexaen-17-ol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01824

> <NAME>
8-Hydroxymianserin

> <UNII>
CD0R9QB6HD

$$$$