Mrv1533004241519352D          

 31 31  0  0  0  0            999 V2000
    6.4302  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -11.5500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.4177  -12.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5927  -10.8355    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.7197  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -12.3750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.1486  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6876  -12.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3003  -13.0746    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
  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  2  0  0  0  0
 20 22  1  0  0  0  0
 20 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
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  CHG  2  22  -1  27   1
M  END
> <DATABASE_ID>
DB06641

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCCCCCCCOP([O-])(=O)OC1CC[N+](C)(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C25H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-31(27,28)30-25-20-22-26(2,3)23-21-25/h25H,4-24H2,1-3H3

> <INCHI_KEY>
SZFPYBIJACMNJV-UHFFFAOYSA-N

> <FORMULA>
C25H52NO4P

> <MOLECULAR_WEIGHT>
461.668

> <EXACT_MASS>
461.363396156

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
58.1445625200808

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1-dimethyl-4-{[(octadecyloxy)phosphinato]oxy}piperidin-1-ium

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.148147457861589

> <ALOGPS_LOGS>
-6.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9043940382363838

> <JCHEM_POLAR_SURFACE_AREA>
58.59

> <JCHEM_REFRACTIVITY>
142.14709999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perifosine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06641

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Perifosine

> <SYNONYMS>
Perifosine

$$$$