4836
  Mrv0541 02231217572D          

 26 27  0  0  0  0            999 V2000
    0.0000    4.0865    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.1028    0.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317    0.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606    5.4611    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9606    6.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7038    6.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173    6.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606    4.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8874    7.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338    7.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3731    8.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5481    8.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2461    4.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2461    3.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3246    6.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5965    6.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317    2.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7044    7.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    7.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317    2.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1476    6.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735    6.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3388    7.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823    7.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173    1.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173    0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 26  1  0  0  0  0
  3 26  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  2  0  0  0  0
 10 12  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <DATABASE_ID>
DB04836

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cl-].OC(=O)CCCCCC[NH2+]C1C2=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>
InChIKey=VDPUXONTAVMIKZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.952128712788394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
373.180856852

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H28ClNO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(6-carboxyhexyl)tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-aminium chloride

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
2.7436760857143607

> <ALOGPS_LOGS>
-7.31

> <JCHEM_MASS>
373.916

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.413070246541591

> <JCHEM_PKA_STRONGEST_BASIC>
9.463904179434666

> <JCHEM_POLAR_SURFACE_AREA>
53.91

> <JCHEM_REFRACTIVITY>
112.62590000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(6-carboxyhexyl)tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-aminium chloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04836

> <DRUG_GROUPS>
illicit; withdrawn

> <GENERIC_NAME>
Amineptine

> <BRANDS>
Directim; Maneon; Neolior; Provector; Survector; Viaspera

> <SALTS>
Amineptine hydrochloride

$$$$