166558
  CDK     0813212310

 35 36  0  0  0  0  0  0  0  0999 V2000
    4.1179    1.3970    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4000    2.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1785    0.1330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426    1.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931    1.1148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8357    0.6217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0839   -1.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7983   -2.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3693   -2.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5128   -1.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549   -1.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0839   -3.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7983   -2.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3693   -2.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0839   -4.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0839   -0.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2273   -2.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0431   -0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404   -2.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549   -0.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3693   -4.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7983   -4.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572    2.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520    3.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644    3.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270    3.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    4.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685    1.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2466    4.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947    3.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8092    4.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  1  4  2  0  0  0  0 
  1  5  2  0  0  0  0 
  1  6  1  0  0  0  0 
  2 26  1  0  0  0  0 
  3 23  2  0  0  0  0 
  6 23  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  7 16  1  0  0  0  0 
  8 10  1  0  0  0  0 
  8 13  1  0  0  0  0 
  9 11  1  0  0  0  0 
  9 14  2  0  0  0  0 
 10 17  1  0  0  0  0 
 10 18  1  0  0  0  0 
 11 19  1  0  0  0  0 
 11 20  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 24 26  2  0  0  0  0 
 24 27  1  0  0  0  0 
 24 29  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 28  1  0  0  0  0 
 25 30  2  0  0  0  0 
 27 31  1  0  0  0  0 
 27 32  1  0  0  0  0 
 28 33  1  0  0  0  0 
 28 34  1  0  0  0  0 
 29 35  2  0  0  0  0 
 30 35  1  0  0  0  0 
M  END
> <ID>
CHEBI:177719

> <NAME>
Avasimibe

> <STAR>
2

> <IUPAC_NAME>
[2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulamate

> <FORMULA>
C29H43NO4S

> <MASS>
501.730

> <MONOISOTOPIC_MASS>
501.29128

> <CHARGE>
0

> <SMILES>
S(OC1=C(C(C)C)C=CC=C1C(C)C)(=O)(=O)NC(=O)CC2=C(C(C)C)C=C(C=C2C(C)C)C(C)C

> <INCHI>
InChI=1S/C29H43NO4S/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-28(31)30-35(32,33)34-29-23(18(3)4)12-11-13-24(29)19(5)6/h11-15,17-21H,16H2,1-10H3,(H,30,31)

> <INCHIKEY>
PTQXTEKSNBVPQJ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
166518-60-1

> <CHEMIDPLUS>
166518-60-1

> <DRUGBANK_ACCESSION>
DB06442

> <KEGG_DRUG_ACCESSION>
D03012

> <LINCS_ACCESSION>
LSM-45417

$$$$