
 CHEMBL103388

 64 67  0  0  0  0  0  0  0  0999 V2000
    0.3906    1.5467    0.2228 C   0  0  0  0  0
    1.8215    1.2458   -0.1482 C   0  0  0  0  0
    2.0862    0.5847   -1.1453 O   0  0  0  0  0
    2.7180    1.8042    0.7456 N   0  0  0  0  0
    4.1261    1.7472    0.6908 C   0  0  0  0  0
    4.8460    1.2478   -0.3948 C   0  0  0  0  0
    6.2463    1.2112   -0.3657 C   0  0  0  0  0
    6.9507    1.6512    0.7609 C   0  0  0  0  0
    6.2261    2.1693    1.8423 C   0  0  0  0  0
    4.8293    2.2280    1.8012 C   0  0  0  0  0
    8.4635    1.5837    0.8001 C   0  0  0  0  0
    9.1137    2.7919    0.2581 N   0  0  0  0  0
    8.8999    4.0270    1.0406 C   0  0  0  0  0
    9.8710    5.0346    0.4225 C   0  0  0  0  0
   11.1205    4.2910    0.1083 N   0  0  0  0  0
   10.7950    2.6283    0.0387 S   0  0  0  0  0
   11.3371    2.0282    1.2338 O   0  0  0  0  0
   11.0392    2.1074   -1.2812 O   0  0  0  0  0
   11.9142    4.8294   -1.0157 C   0  0  0  0  0
   12.2425    6.3000   -0.8439 C   0  0  0  0  0
   11.3766    7.2699   -1.3832 C   0  0  0  0  0
   11.5871    8.6354   -1.1148 C   0  0  0  0  0
   12.7017    9.0004   -0.3633 C   0  0  0  0  0
   13.6033    8.0639    0.1566 C   0  0  0  0  0
   13.3415    6.7080   -0.0790 C   0  0  0  0  0
   12.6859   10.3721   -0.2651 N   0  0  0  0  0
   11.5751   10.8794   -0.8858 C   0  0  0  0  0
   10.8584    9.8272   -1.4215 C   0  0  0  0  0
    9.5510    9.9124   -2.1524 C   0  0  0  0  0
    8.3515    9.8086   -1.1894 C   0  0  0  0  0
    7.0355    9.7497   -1.8593 N   0  0  0  0  0
    5.9829    9.5069   -0.8678 C   0  0  0  0  0
    6.7398   10.9798   -2.5967 C   0  0  0  0  0
    0.2270    1.3874    1.2925 H   0  0  0  0  0
   -0.2782    0.8789   -0.3281 H   0  0  0  0  0
    0.1583    2.5826   -0.0377 H   0  0  0  0  0
    2.3237    2.2519    1.5629 H   0  0  0  0  0
    4.3485    0.8851   -1.2895 H   0  0  0  0  0
    6.7814    0.8252   -1.2318 H   0  0  0  0  0
    6.7446    2.5291    2.7282 H   0  0  0  0  0
    4.3025    2.6354    2.6600 H   0  0  0  0  0
    8.7804    0.7086    0.2184 H   0  0  0  0  0
    8.7850    1.4064    1.8339 H   0  0  0  0  0
    9.1260    3.8596    2.0997 H   0  0  0  0  0
    7.8753    4.3952    0.9433 H   0  0  0  0  0
    9.4250    5.4327   -0.4953 H   0  0  0  0  0
   10.0687    5.8542    1.1189 H   0  0  0  0  0
   11.3813    4.6863   -1.9635 H   0  0  0  0  0
   12.8579    4.2739   -1.0889 H   0  0  0  0  0
   10.5149    6.9695   -1.9732 H   0  0  0  0  0
   14.4608    8.3687    0.7480 H   0  0  0  0  0
   14.0055    5.9624    0.3562 H   0  0  0  0  0
   13.3840   10.9195    0.2187 H   0  0  0  0  0
   11.3834   11.9442   -0.8863 H   0  0  0  0  0
    9.4961    9.1110   -2.8997 H   0  0  0  0  0
    9.5219   10.8598   -2.7026 H   0  0  0  0  0
    8.3805   10.6422   -0.4742 H   0  0  0  0  0
    8.4767    8.8905   -0.5986 H   0  0  0  0  0
    6.1536    8.5581   -0.3469 H   0  0  0  0  0
    5.0049    9.4221   -1.3551 H   0  0  0  0  0
    5.9268   10.3067   -0.1201 H   0  0  0  0  0
    7.4298   11.1125   -3.4356 H   0  0  0  0  0
    6.7906   11.8678   -1.9564 H   0  0  0  0  0
    5.7376   10.9333   -3.0383 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
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 14 15  1  0  0  0
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 14 47  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 18  2  0  0  0
 16 17  2  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
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 22 28  1  0  0  0
 22 23  2  0  0  0
 23 26  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 51  1  0  0  0
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 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  2  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
 32 59  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
 33 62  1  0  0  0
 33 63  1  0  0  0
 33 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL103388

>  <PubChem CID>
10412397

>  <Formula>
C24H31N5O3S

>  <Molecular Weight>
469.604000

>  <IUPAC Name>
N-[4-[[5-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]methyl]phenyl]acetamide

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(=O)NC1=CC=C(C=C1)CN2CCN(S2(=O)=O)CC3=CC4=C(C=C3)NC=C4CCN(C)C

>  <Isomeric SMILES>
CC(=O)NC1=CC=C(C=C1)CN2CCN(S2(=O)=O)CC3=CC4=C(C=C3)NC=C4CCN(C)C

>  <InChI Std. ID>
InChI=1S/C24H31N5O3S/c1-18(30)26-22-7-4-19(5-8-22)16-28-12-13-29(33(28,31)32)17-20-6-9-24-23(14-20)21(15-25-24)10-11-27(2)3/h4-9,14-15,25H,10-13,16-17H2,1-3H3,(H,26,30)

>  <InChI Key>
HLROMXIAWNSEJU-UHFFFAOYSA-N

