Mrv1572004221604402D          

 36 37  0  0  0  0            999 V2000
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15 11  1  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16 12  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 23  5  1  0  0  0  0
 23  7  1  0  0  0  0
 23  8  1  0  0  0  0
 24  6  1  0  0  0  0
 24  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 13  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 14  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 17  2  0  0  0  0
 28 18  2  0  0  0  0
 29 19  2  0  0  0  0
 30 20  2  0  0  0  0
 31 21  2  0  0  0  0
 32 22  2  0  0  0  0
 33 11  1  0  0  0  0
 33 21  1  0  0  0  0
 34 12  1  0  0  0  0
 34 22  1  0  0  0  0
 35 13  1  0  0  0  0
 35 21  1  0  0  0  0
 36 14  1  0  0  0  0
 36 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018199

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)COC(=O)OCN1C(=O)CN(CCN2CC(=O)N(COC(=O)OCC(C)C)C(=O)C2)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H34N4O10/c1-15(2)11-33-21(31)35-13-25-17(27)7-23(8-18(25)28)5-6-24-9-19(29)26(20(30)10-24)14-36-22(32)34-12-16(3)4/h15-16H,5-14H2,1-4H3

> <INCHI_KEY>
OCOKWVBYZHBHLU-UHFFFAOYSA-N

> <FORMULA>
C22H34N4O10

> <MOLECULAR_WEIGHT>
514.532

> <EXACT_MASS>
514.227493311

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
53.055068916076046

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-{2-[4-({[(2-methylpropoxy)carbonyl]oxy}methyl)-3,5-dioxopiperazin-1-yl]ethyl}-2,6-dioxopiperazin-1-yl)methyl 2-methylpropyl carbonate

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.8275594706666667

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.69155364026291

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.305363339976257

> <JCHEM_PKA_STRONGEST_BASIC>
3.4090087869600945

> <JCHEM_POLAR_SURFACE_AREA>
152.29999999999998

> <JCHEM_REFRACTIVITY>
120.86999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sobuzoxane

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sobuzoxane

> <CAS>
98631-95-9

$$$$