Mrv1718010261720142D          

 41 44  0  0  0  0            999 V2000
    6.9120    0.6078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5448    2.2164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    1.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9682    2.7028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7025   -0.5145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -0.1120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287   -0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659   -1.1967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659   -0.4562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -1.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641   -2.3646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054   -1.9943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -1.5409    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5344   -2.3534    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6159   -1.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338   -1.0479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407   -2.1053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981   -2.5984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787   -0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542   -0.1896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -0.8265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -0.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491    0.6313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777   -0.2648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    0.6078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    2.2164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    1.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392    2.7028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    1.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    2.4386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    2.4386    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
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
  7 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  CHG  2  18   1  19  -1
M  END
> <DATABASE_ID>
DBMET01826

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C1=C([H])C([H])=C2C(=C1[H])N1C([H])([H])C([H])([H])[N+]([O-])(C([H])([H])[H])C([H])([H])C1([H])C1=C([H])C([H])=C([H])C([H])=C1C2([H])[H]

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

> <INCHI_KEY>
VVDXWJOYXVNLLQ-UHFFFAOYSA-N

> <FORMULA>
C18H20N2O

> <MOLECULAR_WEIGHT>
280.371

> <EXACT_MASS>
280.157563272

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.40352853159608

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <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-5-ium-5-olate

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
2.706822468666666

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.810608812429133

> <JCHEM_POLAR_SURFACE_AREA>
26.299999999999997

> <JCHEM_REFRACTIVITY>
86.54360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e-02 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-5-ium-5-olate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01826

> <NAME>
Mianserin N-oxide

> <UNII>
WWZ32657N1

$$$$