Mrv1718009041812582D          

 25 27  0  0  0  0            999 V2000
    3.6058   -0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874   -0.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854   -0.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582   -0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562   -0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0332   -0.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3089   -0.7226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969   -0.7831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342    1.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691    0.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998   -0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5958   -0.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7299    0.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454    1.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0496    0.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908    1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558    1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9795    1.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3089   -0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3073   -1.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5928   -1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756   -1.4924    0.0000 C   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>
DB04836

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H27NO2/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)

> <INCHI_KEY>
ONNOFKFOZAJDHT-UHFFFAOYSA-N

> <FORMULA>
C22H27NO2

> <MOLECULAR_WEIGHT>
337.463

> <EXACT_MASS>
337.204179113

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.70182722900067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-({tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}amino)heptanoic acid

> <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>
49.33

> <JCHEM_REFRACTIVITY>
101.21100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylamino}heptanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04836

> <DRUG_GROUPS>
illicit; withdrawn

> <GENERIC_NAME>
Amineptine

> <SYNONYMS>
Amineptine; Amineptino; Amineptinum

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

> <SALTS>
Amineptine hydrochloride

$$$$