Mrv1652306031606552D          

 20 21  0  0  0  0            999 V2000
   -3.7934    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.4934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    1.4586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    1.1566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    1.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    0.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 13  2  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14 11  1  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  2  0  0  0  0
 19  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 20 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043454

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(CN1CCOCC1)(CN1CCOCC1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H25N3O4/c1-2-13(16(17)18,11-14-3-7-19-8-4-14)12-15-5-9-20-10-6-15/h2-12H2,1H3

> <INCHI_KEY>
XPGDDCOXMUFUCB-UHFFFAOYSA-N

> <FORMULA>
C13H25N3O4

> <MOLECULAR_WEIGHT>
287.36

> <EXACT_MASS>
287.184506297

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
30.339179504967113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2-[(morpholin-4-yl)methyl]-2-nitrobutyl}morpholine

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
0.4826889176666668

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.838087674465199

> <JCHEM_POLAR_SURFACE_AREA>
70.76

> <JCHEM_REFRACTIVITY>
75.6072

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(morpholin-4-ylmethyl)-2-nitrobutyl]morpholine

> <JCHEM_VEBER_RULE>
0

> <NAME>
4,4′-(2-ethyl-2-nitropropane-1,3-diyl)bismorpholine

> <CAS>
1854-23-5

$$$$