Marvin  01041312292D          

 27 29  0  0  1  0            999 V2000
    7.1456   -6.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1456   -7.2511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4310   -6.0136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4310   -7.6636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7166   -6.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7166   -7.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031   -6.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031   -7.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4310   -5.1886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1455   -4.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1455   -3.9511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -5.1886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5744   -4.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2890   -5.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0034   -4.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2890   -6.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7179   -5.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0034   -6.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7179   -6.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4324   -6.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1468   -6.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4323   -7.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -7.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -8.4886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5746   -7.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1456   -8.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5745   -8.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  1  0  0  0
  7  8  1  0  0  0  0
  3  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  2  0  0  0  0
 13 14  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 19 20  1  0  0  0  0
  2 23  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <ID>
CHEBI:71530

> <NAME>
4-({[(1S,3S,4R)-3-(dimethylcarbamoyl)bicyclo[2.2.2]oct-1-yl]carbamoyloxy}methyl)benzoic acid

> <DEFINITION>
A carbamate ester, the structure of which is that of carbamic acid esterified with 4-carboxybenzyl alcohol and substituted on nitrogen by a 3-(dimethylcarbamoyl)bicyclo[2.2.2]oct-1-yl group.

> <STAR>
3

> <IUPAC_NAME>
4-({[(1S,3S,4R)-3-(dimethylcarbamoyl)bicyclo[2.2.2]oct-1-yl]carbamoyloxy}methyl)benzoic acid

> <FORMULA>
C20H26N2O5

> <MASS>
374.43080

> <MONOISOTOPIC_MASS>
374.18417

> <CHARGE>
0

> <SMILES>
CN(C)C(=O)[C@H]1C[C@@]2(CC[C@H]1CC2)NC(=O)OCc1ccc(cc1)C(O)=O

> <INCHI>
InChI=1S/C20H26N2O5/c1-22(2)17(23)16-11-20(9-7-14(16)8-10-20)21-19(26)27-12-13-3-5-15(6-4-13)18(24)25/h3-6,14,16H,7-12H2,1-2H3,(H,21,26)(H,24,25)/t14-,16-,20-/m0/s1

> <INCHIKEY>
ZZYFAMGZMYVARN-UVFQYZLESA-N

> <PUBMED_CITATION>
9506942

$$$$