Mrv1572004191603412D          

 29 30  0  0  0  0            999 V2000
    7.7855    6.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0404    7.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113   14.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663   14.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7932    9.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809   11.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0086   10.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655   11.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9605    6.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730    8.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137   14.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3012   13.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7494    8.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248   13.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7055    7.7011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9686   14.0726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4755    6.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730    9.0111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986   15.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3012   12.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3625    9.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   12.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   11.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301   10.7153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9647    9.0180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094   12.7557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    7.9561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7532   13.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8371   10.8869    0.0000 S   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
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17  9  2  0  0  0  0
 18 10  2  0  0  0  0
 19 11  2  0  0  0  0
 20 12  2  0  0  0  0
 21 13  2  0  0  0  0
 22 14  2  0  0  0  0
 25  5  1  0  0  0  0
 25 13  1  0  0  0  0
 26  6  1  0  0  0  0
 26 14  1  0  0  0  0
 27 13  1  0  0  0  0
 27 15  1  0  0  0  0
 28 14  1  0  0  0  0
 28 16  1  0  0  0  0
 29  7  1  0  0  0  0
 29  8  1  0  0  0  0
 29 23  2  0  0  0  0
 29 24  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012957

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C(OCCS(=O)(=O)CCOC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O12S/c17-9-1-2-10(18)15(9)27-13(21)25-5-7-29(23,24)8-6-26-14(22)28-16-11(19)3-4-12(16)20/h1-8H2

> <INCHI_KEY>
XUDGDVPXDYGCTG-UHFFFAOYSA-N

> <FORMULA>
C14H16N2O12S

> <MOLECULAR_WEIGHT>
436.34

> <EXACT_MASS>
436.042395137

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.682727895942136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dioxopyrrolidin-1-yl 2-[2-({[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}oxy)ethanesulfonyl]ethyl carbonate

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-1.8085815740000002

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.935237050568443

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.333177095246317

> <JCHEM_PKA_STRONGEST_BASIC>
-5.312160123174132

> <JCHEM_POLAR_SURFACE_AREA>
179.95999999999995

> <JCHEM_REFRACTIVITY>
85.24399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dioxopyrrolidin-1-yl 2-[2-({[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}oxy)ethanesulfonyl]ethyl carbonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Propenoic acid, (2,3,4,5,6-pentabromophenyl)methyl ester

> <CAS>
59447-55-1

> <SYNONYMS>
(pentabromophenyl)methyl acrylate

$$$$