Mrv1652306131721582D          

 24 25  0  0  0  0            999 V2000
   -2.2715    2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649    3.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653    3.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723    4.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049    4.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512    4.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649    3.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324    2.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    3.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495    3.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    3.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271    2.5790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934    2.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771    1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    1.1501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396    0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340    4.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569    4.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183    4.2585    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 12 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05513

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC1(CCC)CCC2(CCN(CCCN(CC)CC)C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H44N2/c1-5-10-21(11-6-2)12-14-22(15-13-21)16-19-24(20-22)18-9-17-23(7-3)8-4/h5-20H2,1-4H3

> <INCHI_KEY>
SERHTTSLBVGRBY-UHFFFAOYSA-N

> <FORMULA>
C22H44N2

> <MOLECULAR_WEIGHT>
336.608

> <EXACT_MASS>
336.350449425

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
44.457238586665454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-{8,8-dipropyl-2-azaspiro[4.5]decan-2-yl}propyl)diethylamine

> <ALOGPS_LOGP>
6.19

> <JCHEM_LOGP>
5.366481747999998

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.202416214362195

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
108.20899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.01e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atiprimod

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05513

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Atiprimod

> <SYNONYMS>
Atiprimod; Azaspirane; N,N-Diethyl-8,8-dipropyl-2-azaspiro(4.5)decane-2-propanamine

> <SALTS>
Atiprimod dimaleate

$$$$