Mrv0541 02231218142D          

 20 23  0  0  1  0            999 V2000
    3.5989   -0.6297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518   -1.5635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852   -0.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1965   -0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732   -1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090    0.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951   -1.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124   -0.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028    1.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9949    1.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887    0.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5957   -2.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914    0.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9085   -0.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133    1.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2732    0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    1.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0984    2.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6987   -0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8823    0.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06148

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3

> <INCHI_KEY>
UEQUQVLFIPOEMF-UHFFFAOYSA-N

> <FORMULA>
C18H20N2

> <MOLECULAR_WEIGHT>
264.3648

> <EXACT_MASS>
264.16264865

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.45394705906988275

> <JCHEM_AVERAGE_POLARIZABILITY>
30.78738877624271

> <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-hexaene

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.8311976519999993

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.919772635335798

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
84.49870000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06148

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Mianserin

> <SYNONYMS>
1,2,3,4,10,14b-Hexahydro-2-methyldibenzo(c,f)pyrazino(1,2-a)azepine; Mianserin; Mianserina; Mianserine; Miansérine; Mianserinum; Mianseryna

> <INTERNATIONAL_BRANDS>
Bolvidon; Depnon; Lantanon; Lumin; Norval; Tolvon

> <SALTS>
Mianserin hydrochloride

$$$$