Marvin  08150813502D          

 25 26  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -1.6443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650   -2.1337    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6661   -2.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -2.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129   -2.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490   -1.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740   -1.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220   -3.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469   -1.8753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250   -0.8194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400   -0.4126    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1400    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  1  3  1  0  0  0  0
  3  7  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
 20  5  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
 10  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15 11  1  0  0  0  0
 17 11  1  0  0  0  0
 14 12  1  0  0  0  0
 19 12  2  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 24 21  1  0  0  0  0
 23 22  1  0  0  0  0
 25 24  1  0  0  0  0
M  END
> <ID>
CHEBI:45265

> <NAME>
1-[4-carboxy-2-(3-pentylamino)phenyl]-5,5-bis(hydroxymethyl)pyrrolidin-2-one

> <DEFINITION>
A member of the class of benzoic acids that is benzoic acid in which the hydrogens at positions 3 and 4 have been replaced by pentan-2-ylamino and 2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl groups, respectively.

> <STAR>
3

> <SYNONYM>
1-[4-CARBOXY-2-(3-PENTYLAMINO)PHENYL]-5,5'-DI(HYDROXYMETHYL)PYRROLIDIN-2-ONE

> <IUPAC_NAME>
4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(1-ethylpropyl)amino]benzoic acid

> <FORMULA>
C18H26N2O5

> <MASS>
350.40940

> <MONOISOTOPIC_MASS>
350.18417

> <CHARGE>
0

> <SMILES>
CCC(CC)Nc1cc(ccc1N1C(=O)CCC1(CO)CO)C(O)=O

> <INCHI>
InChI=1S/C18H26N2O5/c1-3-13(4-2)19-14-9-12(17(24)25)5-6-15(14)20-16(23)7-8-18(20,10-21)11-22/h5-6,9,13,19,21-22H,3-4,7-8,10-11H2,1-2H3,(H,24,25)

> <INCHIKEY>
BNIJJJRESBVRNB-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
8353672

> <DRUGBANK_ACCESSION>
DB03475

> <PDBECHEM_ACCESSION>
RA2

$$$$