598169
  -OEChem-05181307512D

 29 30  0     0  0  0  0  0  0999 V2000
    2.0000   -1.7694    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242    2.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040    2.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5706    3.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8993    4.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    4.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3576    3.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 16  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
598169

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
370

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAEAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgBEAAABrAChmAIwCIIQBACIAiFSGAACAAAgAAQoiAEACKgYJjKAsRiEMAAkxCGMqheFwCAOAAAAAAAAgAAAAAAAAAEAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2-bromophenyl)methyl (2,5-dioxopyrrolidin-1-yl) carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid (2-bromophenyl)methyl (2,5-dioxo-1-pyrrolidinyl) ester

> <PUBCHEM_IUPAC_NAME>
(2-bromophenyl)methyl (2,5-dioxopyrrolidin-1-yl) carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2,5-bis(oxidanylidene)pyrrolidin-1-yl] (2-bromophenyl)methyl carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid (2-bromobenzyl) succinimido ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H10BrNO5/c13-9-4-2-1-3-8(9)7-18-12(17)19-14-10(15)5-6-11(14)16/h1-4H,5-7H2

> <PUBCHEM_IUPAC_INCHIKEY>
SZDNRTVADOCWKU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
326.974235

> <PUBCHEM_MOLECULAR_FORMULA>
C12H10BrNO5

> <PUBCHEM_MOLECULAR_WEIGHT>
328.1155

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(=O)N(C1=O)OC(=O)OCC2=CC=CC=C2Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(=O)N(C1=O)OC(=O)OCC2=CC=CC=C2Br

> <PUBCHEM_CACTVS_TPSA>
72.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.974235

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
12  15  8
14  17  8
15  18  8
17  19  8
18  19  8

$$$$