Ketcher 04172410372D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
   -2.0303   -0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3904    1.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3223   -3.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133   -4.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532   -2.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -4.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570   -3.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364    1.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213    0.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751   -3.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660   -4.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    1.4781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431    0.6691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660   -4.0389    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0     0  0
  2 15  1  0     0  0
  3  4  2  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5 18  2  0     0  0
  6 20  2  0     0  0
  7  9  1  0     0  0
  7 16  2  0     0  0
  8 10  2  0     0  0
  8 16  1  0     0  0
  9 17  2  0     0  0
 10 17  1  0     0  0
 11 12  1  0     0  0
 11 16  1  0     0  0
 12 25  1  0     0  0
 13 19  2  0     0  0
 13 31  1  0     0  0
 14 26  2  0     0  0
 14 29  1  0     0  0
 15 29  1  0     0  0
 17 30  1  0     0  0
 18 19  1  0     0  0
 18 20  1  0     0  0
 19 22  1  0     0  0
 20 31  1  0     0  0
 21 23  2  0     0  0
 21 24  1  0     0  0
 21 26  1  0     0  0
 22 27  2  0     0  0
 22 28  1  0     0  0
 23 25  1  0     0  0
 23 27  1  0     0  0
 24 28  2  0     0  0
 24 29  1  0     0  0
M  END
> <ID>
CHEBI:230484

> <NAME>
StemRegenin 1

> <DEFINITION>
Inhibitor of the aryl hydrocarbon receptor

> <STAR>
2

> <SYNONYM>
SR1

> <FORMULA>
C24H23N5OS

> <MASS>
429.540

> <MONOISOTOPIC_MASS>
429.16233

> <CHARGE>
0

> <SMILES>
CC(C)N1C=NC2=C(NCCC3=CC=C(C=C3)O)N=C(C4=CSC5=CC=CC=C45)N=C21

> <INCHI>
InChI=1S/C24H23N5OS/c1-15(2)29-14-26-21-23(25-12-11-16-7-9-17(30)10-8-16)27-22(28-24(21)29)19-13-31-20-6-4-3-5-18(19)20/h3-10,13-15,30H,11-12H2,1-2H3,(H,25,27,28)

> <INCHIKEY>
BGFHMYJZJZLMHW-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
1227633-49-9

$$$$