
 CHEMBL242625

 81 85  0  0  0  0  0  0  0  0999 V2000
    0.2758   -3.6675   -4.2734 C   0  0  0  0  0
    0.1746   -2.5712   -3.3127 N   0  0  0  0  0
    1.1936   -2.6742   -2.2495 C   0  0  0  0  0
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    0.2948   -1.2543   -3.9632 C   0  0  0  0  0
    4.0266   -0.5595   -3.5703 C   0  0  0  0  0
    4.9361   -0.8886   -2.8080 O   0  0  0  0  0
    4.2449    0.4931   -4.6457 C   0  0  0  0  0
    5.6853    0.9958   -4.6426 C   0  0  0  0  0
    5.9156    1.9771   -5.6937 N   0  0  0  0  0
    6.8438    1.7883   -6.7028 C   0  0  0  0  0
    7.4078    0.7099   -6.8836 O   0  0  0  0  0
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    7.2044    2.8130  -13.2379 C   0  0  0  0  0
    6.2450    1.8687  -13.5463 C   0  0  0  0  0
    5.5169    2.1694  -14.7515 C   0  0  0  0  0
    4.4441    1.4889  -15.3797 C   0  0  0  0  0
    3.8859    1.9842  -16.5637 C   0  0  0  0  0
    4.3816    3.1452  -17.1404 C   0  0  0  0  0
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    5.9883    3.3408  -15.3457 C   0  0  0  0  0
    7.2606    4.0406  -14.4269 S   0  0  0  0  0
   -0.5161   -3.5862   -5.0264 H   0  0  0  0  0
    0.1286   -4.6296   -3.7704 H   0  0  0  0  0
    1.2373   -3.7017   -4.7955 H   0  0  0  0  0
    1.1600   -3.6690   -1.7878 H   0  0  0  0  0
    0.9136   -1.9719   -1.4533 H   0  0  0  0  0
    3.2714   -2.2863   -1.7996 H   0  0  0  0  0
    3.0319   -3.1741   -3.3031 H   0  0  0  0  0
    1.7102    0.1378   -4.8019 H   0  0  0  0  0
    1.9536   -1.5182   -5.3598 H   0  0  0  0  0
    0.0023   -0.4932   -3.2271 H   0  0  0  0  0
   -0.4325   -1.1675   -4.7795 H   0  0  0  0  0
    3.5644    1.3333   -4.4691 H   0  0  0  0  0
    4.0160    0.0538   -5.6232 H   0  0  0  0  0
    6.3893    0.1632   -4.7439 H   0  0  0  0  0
    5.9072    1.4988   -3.6942 H   0  0  0  0  0
    5.5336    2.9055   -5.5507 H   0  0  0  0  0
    6.0500    3.3579   -7.9205 H   0  0  0  0  0
    8.1072    4.9101   -7.7301 H   0  0  0  0  0
    8.7547    3.8134   -6.5266 H   0  0  0  0  0
    5.8939    6.1310   -7.2351 H   0  0  0  0  0
    4.6910    7.3147   -5.4286 H   0  0  0  0  0
    5.1708    6.7899   -3.0524 H   0  0  0  0  0
    6.8723    5.0771   -2.4789 H   0  0  0  0  0
    8.0920    3.8951   -4.2659 H   0  0  0  0  0
    7.0604    2.0082   -9.5147 H   0  0  0  0  0
   11.4789    2.1825  -10.0462 H   0  0  0  0  0
   10.8439    2.8181  -11.5588 H   0  0  0  0  0
   10.9339    0.6744  -12.6146 H   0  0  0  0  0
   12.3862    0.6447  -11.6069 H   0  0  0  0  0
   10.3348   -1.2408  -11.4629 H   0  0  0  0  0
   11.4341   -0.9024  -10.1257 H   0  0  0  0  0
    8.6181   -0.4423  -10.1064 H   0  0  0  0  0
    9.7980    0.0497   -8.8998 H   0  0  0  0  0
    8.1848    0.8679  -11.9946 H   0  0  0  0  0
    6.0242    1.0110  -12.9226 H   0  0  0  0  0
    4.0429    0.5792  -14.9403 H   0  0  0  0  0
    3.0586    1.4570  -17.0333 H   0  0  0  0  0
    3.9440    3.5243  -18.0613 H   0  0  0  0  0
    5.8205    4.7494  -16.9926 H   0  0  0  0  0
  1  2  1  0  0  0
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  3  4  1  0  0  0
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  5  8  1  0  0  0
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  8 10  1  0  0  0
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 41 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL242625

>  <PubChem CID>
23626413

>  <Formula>
C32H39N5O4S

>  <Molecular Weight>
589.755000

>  <IUPAC Name>
N-[1-[[(2R)-1-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CCN(CC1)C(=O)CCNC(=O)C(CC2=CC=CC=C2)NC(=O)C3(CCCC3)NC(=O)C4=CC5=CC=CC=C5S4

>  <Isomeric SMILES>
CN1CCN(CC1)C(=O)CCNC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C3(CCCC3)NC(=O)C4=CC5=CC=CC=C5S4

>  <InChI Std. ID>
InChI=1S/C32H39N5O4S/c1-36-17-19-37(20-18-36)28(38)13-16-33-29(39)25(21-23-9-3-2-4-10-23)34-31(41)32(14-7-8-15-32)35-30(40)27-22-24-11-5-6-12-26(24)42-27/h2-6,9-12,22,25H,7-8,13-21H2,1H3,(H,33,39)(H,34,41)(H,35,40)/t25-/m1/s1

>  <InChI Key>
DRZJIWHMRQXGEA-RUZDIDTESA-N

