
 CHEMBL237048

 86 91  0  0  0  0  0  0  0  0999 V2000
   11.7070   -4.3403   -6.4869 C   0  0  0  0  0
   11.2679   -2.9488   -6.3700 N   0  0  0  0  0
    9.8047   -2.8676   -6.1876 C   0  0  0  0  0
    9.3080   -3.2502   -4.7741 C   0  0  0  0  0
    9.9472   -2.4969   -3.6773 N   0  0  0  0  0
   11.4182   -2.6117   -3.8324 C   0  0  0  0  0
   11.9526   -2.2687   -5.2490 C   0  0  0  0  0
    9.5576   -1.0758   -3.6134 C   0  0  0  0  0
    8.0497   -0.8419   -3.4472 C   0  0  0  0  0
    7.7192    0.6349   -3.2534 C   0  0  0  0  0
    8.1700    1.4583   -4.3595 N   0  0  0  0  0
    8.0607    2.8369   -4.2908 C   0  0  0  0  0
    7.5583    3.4036   -3.3251 O   0  0  0  0  0
    8.6013    3.5773   -5.5352 C   0  0  0  0  0
    8.0046    4.9933   -5.6078 C   0  0  0  0  0
    8.2549    5.6955   -6.9224 C   0  0  0  0  0
    7.3923    5.5089   -8.0115 C   0  0  0  0  0
    7.6146    6.1865   -9.2115 C   0  0  0  0  0
    8.7046    7.0459   -9.3373 C   0  0  0  0  0
    9.5716    7.2318   -8.2624 C   0  0  0  0  0
    9.3438    6.5644   -7.0590 C   0  0  0  0  0
   10.0706    3.4823   -5.5936 N   0  0  0  0  0
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   10.4846    4.9354   -3.8795 O   0  0  0  0  0
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   13.1590    4.5260   -3.7743 N   0  0  0  0  0
   13.1831    3.8814   -2.5490 C   0  0  0  0  0
   12.6556    2.7770   -2.4102 O   0  0  0  0  0
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   14.2811    5.8934   -1.3597 C   0  0  0  0  0
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   16.5169    7.3329    1.3969 C   0  0  0  0  0
   16.7617    6.1466    2.0741 C   0  0  0  0  0
   16.1938    4.9497    1.6340 C   0  0  0  0  0
   15.3750    4.9646    0.4882 C   0  0  0  0  0
   14.5704    3.6241   -0.2226 S   0  0  0  0  0
   12.7811   -4.3823   -6.6984 H   0  0  0  0  0
   11.2064   -4.8289   -7.3303 H   0  0  0  0  0
   11.5144   -4.9334   -5.5874 H   0  0  0  0  0
    9.2964   -3.4914   -6.9333 H   0  0  0  0  0
    9.4910   -1.8400   -6.4120 H   0  0  0  0  0
    8.2174   -3.1665   -4.7303 H   0  0  0  0  0
    9.5006   -4.3177   -4.6048 H   0  0  0  0  0
   11.9268   -1.9835   -3.0906 H   0  0  0  0  0
   11.7042   -3.6416   -3.5845 H   0  0  0  0  0
   11.8586   -1.1877   -5.4122 H   0  0  0  0  0
   13.0309   -2.4689   -5.2893 H   0  0  0  0  0
    9.9072   -0.5343   -4.4991 H   0  0  0  0  0
   10.0608   -0.6218   -2.7498 H   0  0  0  0  0
    7.6787   -1.4063   -2.5831 H   0  0  0  0  0
    7.5069   -1.1988   -4.3300 H   0  0  0  0  0
    8.1714    1.0161   -2.3310 H   0  0  0  0  0
    6.6346    0.7629   -3.1647 H   0  0  0  0  0
    8.2982    1.0362   -5.2691 H   0  0  0  0  0
    8.2464    3.0137   -6.4087 H   0  0  0  0  0
    8.3511    5.6266   -4.7833 H   0  0  0  0  0
    6.9154    4.9304   -5.4657 H   0  0  0  0  0
    6.5278    4.8548   -7.9257 H   0  0  0  0  0
    6.9294    6.0548  -10.0448 H   0  0  0  0  0
    8.8714    7.5801  -10.2686 H   0  0  0  0  0
   10.4159    7.9097   -8.3552 H   0  0  0  0  0
   10.0087    6.7389   -6.2158 H   0  0  0  0  0
   10.4727    2.9658   -6.3659 H   0  0  0  0  0
   12.0645    1.7706   -4.9657 H   0  0  0  0  0
   13.7656    2.2027   -4.6426 H   0  0  0  0  0
   13.6097    0.3428   -6.9501 H   0  0  0  0  0
   14.2251    0.6550   -9.3362 H   0  0  0  0  0
   14.1835    2.9142  -10.3564 H   0  0  0  0  0
   13.5336    4.8931   -8.9997 H   0  0  0  0  0
   12.0275    5.3892   -6.5997 H   0  0  0  0  0
   13.7201    5.4004   -6.0548 H   0  0  0  0  0
   13.4236    5.4992   -3.8046 H   0  0  0  0  0
   13.9626    6.6781   -2.0332 H   0  0  0  0  0
   15.5224    8.2786   -0.2624 H   0  0  0  0  0
   16.9606    8.2600    1.7506 H   0  0  0  0  0
   17.3974    6.1460    2.9568 H   0  0  0  0  0
   16.3818    4.0218    2.1669 H   0  0  0  0  0
  1  2  1  0  0  0
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 44 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL237048

>  <PubChem CID>
44434205

>  <Formula>
C36H41N5O3S

>  <Molecular Weight>
623.816000

>  <IUPAC Name>
N-[2-[[(2R)-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]-1-benzothiophene-2-carboxamide

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CCN(CC1)CCCNC(=O)C(CC2=CC=CC=C2)NC(=O)C3(CC4=CC=CC=C4C3)NC(=O)C5=CC6=CC=CC=C6S5

>  <Isomeric SMILES>
CN1CCN(CC1)CCCNC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C3(CC4=CC=CC=C4C3)NC(=O)C5=CC6=CC=CC=C6S5

>  <InChI Std. ID>
InChI=1S/C36H41N5O3S/c1-40-18-20-41(21-19-40)17-9-16-37-33(42)30(22-26-10-3-2-4-11-26)38-35(44)36(24-28-13-5-6-14-29(28)25-36)39-34(43)32-23-27-12-7-8-15-31(27)45-32/h2-8,10-15,23,30H,9,16-22,24-25H2,1H3,(H,37,42)(H,38,44)(H,39,43)/t30-/m1/s1

>  <InChI Key>
DDUDXQJJRXDLAT-SSEXGKCCSA-N

