Mrv1652302241718332D          

 44 38  0  0  0  0            999 V2000
    1.9648    0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   -1.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359   -0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    0.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    1.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    1.8219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    0.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    0.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    0.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    1.8219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076    2.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076    3.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    3.4719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    4.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    4.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    4.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    3.4719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    3.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    2.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   -1.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359   -2.3031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   -2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   -3.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359   -3.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -3.5406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931   -3.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076   -3.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076   -2.7156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220   -2.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220   -1.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076   -1.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931   -1.4781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -1.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359   -1.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9684    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9719    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.6031    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -5.6031    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0071   -5.6031    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.2531    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -7.2531    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0071   -7.2531    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  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
  9 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
 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002325

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.C(N1CCCNCCNCCCNCC1)C1=CC=C(CN2CCCNCCNCCCNCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H54N8.8ClH/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36;;;;;;;;/h5-8,29-34H,1-4,9-26H2;8*1H

> <INCHI_KEY>
UEUPDYPUTTUXLJ-UHFFFAOYSA-N

> <FORMULA>
C28H62Cl8N8

> <MOLECULAR_WEIGHT>
794.46

> <EXACT_MASS>
790.2605656

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
60.813430198323886

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-({4-[(1,4,8,11-tetraazacyclotetradecan-1-yl)methyl]phenyl}methyl)-1,4,8,11-tetraazacyclotetradecane octahydrochloride

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
-0.4335920706666668

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA_STRONGEST_BASIC>
10.229791840427879

> <JCHEM_POLAR_SURFACE_AREA>
78.66

> <JCHEM_REFRACTIVITY>
155.01339999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
plerixafor octahydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002325

> <NAME>
Plerixafor octahydrochloride

> <DRUG_DRUGBANK_ID>
DB06809

> <DRUG_NAME>
Plerixafor

> <CAS_NUMBER>
155148-31-5

> <UNII>
OD49913540

$$$$