
 CHEMBL244364

 78 82  0  0  0  0  0  0  0  0999 V2000
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    0.2242    2.8459    3.1996 N   0  0  0  0  0
    0.7520    2.2338    4.4290 C   0  0  0  0  0
    0.7743    3.2550    5.5743 C   0  0  0  0  0
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    2.8080    2.7706    7.0105 C   0  0  0  0  0
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    3.1758    6.0574   -2.8834 S   0  0  0  0  0
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    7.5661    9.9676   -0.8749 Cl  0  0  0  0  0
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   -0.7158    5.3012    2.4030 H   0  0  0  0  0
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    1.7637    1.8527    4.2438 H   0  0  0  0  0
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    1.3202    4.1525    5.2507 H   0  0  0  0  0
    3.4528    3.1555    6.2233 H   0  0  0  0  0
    4.4667    2.3323    8.3198 H   0  0  0  0  0
    3.0345    1.4521   10.1434 H   0  0  0  0  0
    0.5688    1.4009    9.8643 H   0  0  0  0  0
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   -0.8224   -1.5488    4.7810 H   0  0  0  0  0
   -0.3427   -1.8964    3.1085 H   0  0  0  0  0
   -2.2937   -0.6194    2.2481 H   0  0  0  0  0
   -2.7280   -0.1310    3.8822 H   0  0  0  0  0
   -3.0623   -2.5409    4.5242 H   0  0  0  0  0
   -2.5801   -3.0190    2.8970 H   0  0  0  0  0
   -4.9137   -0.1609    3.6271 H   0  0  0  0  0
   -5.1957   -1.4119    4.8561 H   0  0  0  0  0
   -7.3334   -0.5289    4.0414 H   0  0  0  0  0
   -6.9108   -0.8694    2.3582 H   0  0  0  0  0
   -7.0512   -4.4349    2.8843 H   0  0  0  0  0
   -6.7435   -3.1846    1.6708 H   0  0  0  0  0
   -5.0336   -3.8476    4.1396 H   0  0  0  0  0
   -4.6068   -4.1925    2.4518 H   0  0  0  0  0
    2.3340    4.6141    0.7557 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL244364

>  <PubChem CID>
10232331

>  <Formula>
C31H37ClN4O4S

>  <Molecular Weight>
597.171000

>  <IUPAC Name>
5-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCC(C1)(C(=O)NC(CC2=CC=CC=C2)C(=O)NCCCN3CCOCC3)NC(=O)C4=CC5=C(S4)C=CC(=C5)Cl

>  <Isomeric SMILES>
C1CCC(C1)(C(=O)N[C@H](CC2=CC=CC=C2)C(=O)NCCCN3CCOCC3)NC(=O)C4=CC5=C(S4)C=CC(=C5)Cl

>  <InChI Std. ID>
InChI=1S/C31H37ClN4O4S/c32-24-9-10-26-23(20-24)21-27(41-26)29(38)35-31(11-4-5-12-31)30(39)34-25(19-22-7-2-1-3-8-22)28(37)33-13-6-14-36-15-17-40-18-16-36/h1-3,7-10,20-21,25H,4-6,11-19H2,(H,33,37)(H,34,39)(H,35,38)/t25-/m1/s1

>  <InChI Key>
DVEZRJMAJLAJHO-RUZDIDTESA-N

