370
  Mrv0541 02231214382D          

 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
    4.9085   -0.8565    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
    2.9951   -1.9214    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
    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
    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
    5.8823    0.1849    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
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00370

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3

> <INCHI_KEY>
InChIKey=RONZAEMNMFQXRA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.350449061099543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
265.157897623

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19N3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-2,5,19-triazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(19),8(13),9,11,15,17-hexaene

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
3.2079827549999997

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MASS>
265.3529

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.668255157410684

> <JCHEM_POLAR_SURFACE_AREA>
19.37

> <JCHEM_REFRACTIVITY>
82.65530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-2,5,19-triazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(19),8(13),9,11,15,17-hexaene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00370

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Mirtazapine

> <SYNONYMS>
6-Azamianserin; Mepirzapine; Mirtazapin; Mirtazapina; Mirtazapine; Mirtazapinum

> <BRANDS>
Avanza; Axit; Mirtabene; Mirtaz; Mirtazon; Norset; Promyrtil; Remergil; Remergon; Remeron; Remeron SolTab; Rexer; Zispin

$$$$