null
  CDK     0224162331
null
 28 29  0  0  0  0  0  0  0  0999 V2000
    1.1192    9.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6343    9.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0332    9.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017    8.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494    8.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849    7.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    7.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1560    7.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711    8.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054    6.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0505    5.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179    5.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853    5.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1304    6.4203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1700    5.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831    5.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3415    4.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1261    4.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179    4.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    3.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    3.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890    4.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255    3.9132    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400    4.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545    3.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545    3.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    4.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
  8 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 11  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
M  END
> <ID>
CHEBI:107268

> <NAME>
2-[[2-[[5-(4-tert-butylphenyl)-2-methoxycarbonyl-3-thiophenyl]amino]-2-oxoethyl]thio]acetic acid

> <STAR>
2

> <FORMULA>
C20H23NO5S2

> <MASS>
421.533

> <MONOISOTOPIC_MASS>
421.10177

> <CHARGE>
0

> <SMILES>
CC(C)(C)C1=CC=C(C=C1)C2=CC(=C(S2)C(=O)OC)NC(=O)CSCC(=O)O

> <INCHI>
InChI=1S/C20H23NO5S2/c1-20(2,3)13-7-5-12(6-8-13)15-9-14(18(28-15)19(25)26-4)21-16(22)10-27-11-17(23)24/h5-9H,10-11H2,1-4H3,(H,21,22)(H,23,24)

> <INCHIKEY>
QZLMIUVUIJWPFI-UHFFFAOYSA-N

> <LINCS_ACCESSION>
LSM-18622

$$$$