Mrv1572011121511202D          

 21 24  0  0  0  0            999 V2000
   -0.1343   -0.6297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4814   -1.5635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753   -0.8565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -0.2860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5368   -0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600   -1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7381   -1.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0242    0.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792   -0.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304    1.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616    1.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555    0.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375   -2.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418    0.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199    1.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1492    1.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348    2.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492    0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9656   -0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360   -0.0500    0.0000 H   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
  4 21  1  1  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>
DB06678

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CN(C)CCN1C1=C(CC3=CC=CC=C23)C=CC=N1

> <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/t16-/m1/s1

> <INCHI_KEY>
RONZAEMNMFQXRA-MRXNPFEDSA-N

> <FORMULA>
C17H19N3

> <MOLECULAR_WEIGHT>
265.36

> <EXACT_MASS>
265.157897624

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
30.400489854496158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7S)-5-methyl-2,5,19-triazatetracyclo[13.4.0.0²,⁷.0⁸,¹³]nonadeca-1(15),8,10,12,16,18-hexaene

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
3.2079827549999997

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.668255157410681

> <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>
mirtazepine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06678

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Esmirtazapine

> <SYNONYMS>
(S)-1,2,3,4,10,14b-hexahydro-2-methylpyrazino(2,1-a)pyrido(2,3-c)(2)benzazepine; Esmirtazapine

> <SALTS>
Esmirtazapine hydrochloride; Esmirtazapine maleate

$$$$