Mrv1572004221606142D          

 27 33  0  0  0  0            999 V2000
    0.9129   -1.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379   -1.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1815   -0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798   -1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5796    2.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566    2.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1486    2.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639    1.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7401   -0.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017    0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9662    0.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517    1.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806    0.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9662    2.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8882    0.4395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499   -0.2314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.1967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254   -1.0852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414   -0.7215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180    1.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5611    1.5804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787    0.1354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517    0.9095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806    1.7345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254   -0.2602    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755    1.1679    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372    0.4970    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 20  5  1  0  0  0  0
 20  6  1  0  0  0  0
 21  7  1  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  2  0  0  0  0
 25 16  1  0  0  0  0
 25 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 15  1  0  0  0  0
 26 17  2  0  0  0  0
 26 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 16  2  0  0  0  0
 27 17  1  0  0  0  0
 27 22  1  0  0  0  0
 27 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019919

> <DATABASE_NAME>
chemdb

> <SMILES>
C1CN1P1(=NP(=NP(=N1)(N1CC1)N1CC1)(N1CC1)N1CCOCC1)N1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H28N9OP3/c1-2-18(1)25(19-3-4-19)15-26(20-5-6-20,21-7-8-21)17-27(16-25,22-9-10-22)23-11-13-24-14-12-23/h1-14H2

> <INCHI_KEY>
SCGZIPCHOAVGCL-UHFFFAOYSA-N

> <FORMULA>
C14H28N9OP3

> <MOLECULAR_WEIGHT>
431.361

> <EXACT_MASS>
431.162967552

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.21538637506004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,4,4,6-pentakis(aziridin-1-yl)-6-(morpholin-4-yl)-1,3,5,2λ⁵,4λ⁵,6λ⁵-triazatriphosphinine

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-4.262942898333332

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.706990901811149

> <JCHEM_POLAR_SURFACE_AREA>
64.83

> <JCHEM_REFRACTIVITY>
113.27810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2,4,4,6-pentakis(aziridin-1-yl)-6-(morpholin-4-yl)-1,3,5,2λ⁵,4λ⁵,6λ⁵-triazatriphosphinine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fotretamine

> <CAS>
37132-72-2

$$$$