Marvin  07251214182D          

 35 40  0  0  0  0            999 V2000
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   11.1177   -6.2368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1177   -4.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8297   -5.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8342   -5.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6170   -6.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0963   -5.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6097   -4.7451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1197   -3.7649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8360   -3.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8379   -2.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1252   -2.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4089   -2.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4052   -3.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6916   -6.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2643   -7.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2622   -6.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6951   -7.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9849   -7.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1612   -8.2840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9802   -8.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9943   -8.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2945   -7.8408    0.0000 O   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
  2  3  2  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  4 10  1  0  0  0  0
  9  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
  8 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 20 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 24 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
M  END
> <ID>
CHEBI:65326

> <NAME>
pictrelisib

> <DEFINITION>
A sulfonamide composed of indazole, morpholine, and methylsulfonyl-substituted piperazine rings bound to a thienopyrimidine ring.

> <STAR>
3

> <SYNONYM>
GDC0941

> <IUPAC_NAME>
2-(1H-indazol-4-yl)-6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-(morpholin-4-yl)thieno[3,2-d]pyrimidine

> <FORMULA>
C23H27N7O3S2

> <MASS>
513.63600

> <MONOISOTOPIC_MASS>
513.16168

> <CHARGE>
0

> <SMILES>
CS(=O)(=O)N1CCN(CC1)Cc1cc2nc(nc(N3CCOCC3)c2s1)-c1cccc2[nH]ncc12

> <INCHI>
InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)

> <INCHIKEY>
LHNIIDJUOCFXAP-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
957054-30-7

> <REAXYS_REGISTRY_NUMBER>
15630067

> <CHEMIDPLUS>
957054-30-7

> <KEGG_DRUG_ACCESSION>
D10189

> <LINCS_ACCESSION>
LSM-1047

> <PDBECHEM_ACCESSION>
GD9

> <PUBMED_CITATION>
20361045; 22556157

$$$$