Mrv1572004221605232D          

 20 22  0  0  0  0            999 V2000
   -2.2128    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3964    0.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436    0.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4245    1.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716    1.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917   -0.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6388   -0.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0764    1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439   -1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197    0.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6669    0.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0033   -0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505   -0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889   -0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5910   -1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756   -1.6923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0764   -1.9223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361   -0.6528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  2  0  0  0  0
 12  9  1  0  0  0  0
 13  7  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 14 12  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 17 16  2  0  0  0  0
 18 10  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000961

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.N=C1NCC2N1C1=CC=CC=C1CC1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C16H15N3.ClH/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16;/h1-8,15H,9-10H2,(H2,17,18);1H

> <INCHI_KEY>
VKXSGUIOOQPGAF-UHFFFAOYSA-N

> <FORMULA>
C16H16ClN3

> <MOLECULAR_WEIGHT>
285.78

> <EXACT_MASS>
285.1032752

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.564585170703715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-diazatetracyclo[12.4.0.0²,⁶.0⁷,¹²]octadeca-1(18),7,9,11,14,16-hexaen-3-imine hydrochloride

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
3.127044419

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.314536732626589

> <JCHEM_POLAR_SURFACE_AREA>
39.120000000000005

> <JCHEM_REFRACTIVITY>
87.19420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epinastine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000961

> <NAME>
Epinastine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00751

> <DRUG_NAME>
Epinastine

> <CAS_NUMBER>
108929-04-0

> <UNII>
GFM415S5XL

$$$$