
 CHEMBL101138

 54 57  0  0  0  0  0  0  0  0999 V2000
    3.6976   -0.5839    3.0113 C   0  0  0  0  0
    3.7875   -0.2052    1.5967 N   0  0  0  0  0
    2.4996   -0.4431    0.9427 C   0  0  0  0  0
    4.2136    1.2075    1.4912 C   0  0  0  0  0
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    5.0014    3.0867    0.0056 C   0  0  0  0  0
    4.2589    4.2484   -0.0819 C   0  0  0  0  0
    5.1206    5.3124   -0.0827 N   0  0  0  0  0
    6.4210    4.8722   -0.0022 C   0  0  0  0  0
    6.3775    3.4793    0.0462 C   0  0  0  0  0
    7.5932    2.7716    0.1298 C   0  0  0  0  0
    8.8056    3.4764    0.1408 C   0  0  0  0  0
    8.8131    4.8692    0.1221 C   0  0  0  0  0
    7.6195    5.5954    0.0408 C   0  0  0  0  0
   10.0639    2.7945    0.2397 N   0  0  0  0  0
   10.3476    1.7134   -0.7415 C   0  0  0  0  0
   10.6928    0.4461    0.0517 C   0  0  0  0  0
   11.3786    0.9244    1.2747 N   0  0  0  0  0
   10.5050    2.2925    1.8110 S   0  0  0  0  0
   11.4211    3.2304    2.4113 O   0  0  0  0  0
    9.3414    1.7903    2.5038 O   0  0  0  0  0
   11.5561   -0.0951    2.3307 C   0  0  0  0  0
   12.4341   -1.2516    1.9054 C   0  0  0  0  0
   13.8299   -1.1426    1.9650 C   0  0  0  0  0
   14.6394   -2.2097    1.5716 C   0  0  0  0  0
   14.0630   -3.3880    1.0996 C   0  0  0  0  0
   12.6767   -3.5027    1.0211 C   0  0  0  0  0
   11.8652   -2.4415    1.4243 C   0  0  0  0  0
    4.6665   -0.4610    3.5078 H   0  0  0  0  0
    3.4286   -1.6415    3.1111 H   0  0  0  0  0
    2.9534    0.0129    3.5518 H   0  0  0  0  0
    2.1721   -1.4776    1.0991 H   0  0  0  0  0
    2.5801   -0.3175   -0.1415 H   0  0  0  0  0
    1.7151    0.2242    1.3167 H   0  0  0  0  0
    5.1519    1.3265    2.0505 H   0  0  0  0  0
    3.4787    1.8660    1.9744 H   0  0  0  0  0
    3.5351    1.6569   -0.5311 H   0  0  0  0  0
    5.1684    1.0089   -0.4496 H   0  0  0  0  0
    3.1899    4.4066   -0.1381 H   0  0  0  0  0
    4.8466    6.2839   -0.1309 H   0  0  0  0  0
    7.5772    1.6894    0.2001 H   0  0  0  0  0
    9.7596    5.4036    0.1641 H   0  0  0  0  0
    7.6309    6.6803    0.0173 H   0  0  0  0  0
   11.2182    2.0290   -1.3287 H   0  0  0  0  0
    9.5258    1.5231   -1.4379 H   0  0  0  0  0
    9.7821   -0.1061    0.3128 H   0  0  0  0  0
   11.3420   -0.2010   -0.5451 H   0  0  0  0  0
   10.5837   -0.4889    2.6523 H   0  0  0  0  0
   12.0132    0.3733    3.2117 H   0  0  0  0  0
   14.2916   -0.2242    2.3230 H   0  0  0  0  0
   15.7210   -2.1208    1.6330 H   0  0  0  0  0
   14.6953   -4.2170    0.7923 H   0  0  0  0  0
   12.2277   -4.4198    0.6487 H   0  0  0  0  0
   10.7845   -2.5482    1.3607 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6 10  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
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 15 19  1  0  0  0
 15 16  1  0  0  0
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 17 18  1  0  0  0
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 17 47  1  0  0  0
 18 19  1  0  0  0
 18 22  1  0  0  0
 19 21  2  0  0  0
 19 20  2  0  0  0
 22 23  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL101138

>  <PubChem CID>
10340828

>  <Formula>
C21H26N4O2S

>  <Molecular Weight>
398.525000

>  <IUPAC Name>
2-[5-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-1H-indol-3-yl]-N,N-dimethylethanamine

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(C)CCC1=CNC2=C1C=C(C=C2)N3CCN(S3(=O)=O)CC4=CC=CC=C4

>  <Isomeric SMILES>
CN(C)CCC1=CNC2=C1C=C(C=C2)N3CCN(S3(=O)=O)CC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C21H26N4O2S/c1-23(2)11-10-18-15-22-21-9-8-19(14-20(18)21)25-13-12-24(28(25,26)27)16-17-6-4-3-5-7-17/h3-9,14-15,22H,10-13,16H2,1-2H3

>  <InChI Key>
NFLDDZPDKNUJJZ-UHFFFAOYSA-N

