Mrv1572004221606212D          

 25 27  0  0  0  0            999 V2000
    4.9229    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084    1.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6374    1.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5406    3.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794   -0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477    3.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3841   -0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242    2.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910   -0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525    2.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005    0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209    1.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795    1.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194    1.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074    0.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6689    2.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122    0.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0663    1.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505    1.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650    2.0904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7808    2.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0663    0.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 17 14  1  0  0  0  0
 18 10  2  0  0  0  0
 18 15  1  0  0  0  0
 19 11  2  0  0  0  0
 19 17  1  0  0  0  0
 20 12  2  0  0  0  0
 20 18  1  0  0  0  0
 21 13  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 16  1  0  0  0  0
 23 22  1  0  0  0  0
 24 21  2  0  0  0  0
 25 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020051

> <DATABASE_NAME>
chemdb

> <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>
39.71536855059136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-({tricyclo[9.4.0.0³,⁸]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>
9.173827850307374

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
101.21099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amineptine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Amineptine

> <CAS>
57574-09-1

$$$$