Mrv1718009041812592D          

 26 27  0  0  0  0            999 V2000
    3.6058    0.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874   -0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582   -0.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562   -0.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0332   -0.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697   -0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3089   -0.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969   -0.4762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342    1.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691    0.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998   -0.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771   -0.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5958    0.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7299    0.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454    1.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0496    0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908    1.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558    2.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9795    2.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3089   -0.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3073   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5928   -1.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756   -1.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4848   -2.2143    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  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 11 21  2  0  0  0  0
 12 18  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 14 25  2  0  0  0  0
 15 22  2  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000803

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.OC(=O)CCCCCCNC1C2=CC=CC=C2CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H27NO2.ClH/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22;/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25);1H

> <INCHI_KEY>
VDPUXONTAVMIKZ-UHFFFAOYSA-N

> <FORMULA>
C22H28ClNO2

> <MOLECULAR_WEIGHT>
373.916

> <EXACT_MASS>
373.180856852

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.95212871278685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(6-carboxyhexyl)tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-aminium chloride

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.7434705815414273

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.413066575668882

> <JCHEM_PKA_STRONGEST_BASIC>
9.173827850307378

> <JCHEM_POLAR_SURFACE_AREA>
53.91

> <JCHEM_REFRACTIVITY>
112.62590000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(6-carboxyhexyl)tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-aminium chloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000803

> <NAME>
Amineptine hydrochloride

> <DRUG_DRUGBANK_ID>
DB04836

> <DRUG_NAME>
Amineptine

> <CAS_NUMBER>
30272-08-3

> <UNII>
A5P604A12R

$$$$