Mrv1652302241718332D          

 21 23  0  0  1  0            999 V2000
   -0.7838    2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713    1.9215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538    1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663    1.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538    0.4925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681   -0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845   -0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893   -1.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777   -1.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3612   -0.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565    0.0907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0413   -1.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020   -0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068   -1.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0952   -1.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787   -0.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740    0.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856   -0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    0.4925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7837    1.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  5  1  1  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002352

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN1CCN2[C@H](C1)C1=CC=CC=C1CC1=C2N=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3.ClH/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;1H/t16-;/m1./s1

> <INCHI_KEY>
SISMRXGXKXMBKT-PKLMIRHRSA-N

> <FORMULA>
C17H20ClN3

> <MOLECULAR_WEIGHT>
301.82

> <EXACT_MASS>
301.1345754

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.26883661865388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7S)-5-methyl-2,5,19-triazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(15),8,10,12,16,18-hexaene hydrochloride

> <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>
6.668255157410684

> <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>
(7S)-5-methyl-2,5,19-triazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(15),8,10,12,16,18-hexaene hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002352

> <NAME>
Esmirtazapine hydrochloride

> <DRUG_DRUGBANK_ID>
DB06678

> <DRUG_NAME>
Esmirtazapine

> <CAS_NUMBER>
1448014-35-4

> <UNII>
J12BQ47O1N

$$$$