
 CHEMBL60559

 62 65  0  0  0  0  0  0  0  0999 V2000
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   13.5036    6.4846   -1.4504 S   0  0  0  0  0
   11.8114    6.5409   -1.6701 C   0  0  0  0  0
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   10.3588    2.2709   -2.1363 N   0  0  0  0  0
   -0.8328   -5.8272   -1.5237 H   0  0  0  0  0
   -0.9429   -4.7502   -2.9881 H   0  0  0  0  0
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    5.3434   -5.5836   -1.7225 H   0  0  0  0  0
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    7.5528   -4.8133   -1.0378 H   0  0  0  0  0
    9.3551   -4.3764   -3.4609 H   0  0  0  0  0
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    9.5294   -3.3687   -0.5883 H   0  0  0  0  0
    9.2671   -2.3634   -2.0072 H   0  0  0  0  0
   11.3996   -3.7636   -3.8028 H   0  0  0  0  0
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   13.1377    3.0188   -4.0359 H   0  0  0  0  0
   14.5918    4.5587   -2.4574 H   0  0  0  0  0
   11.2362    7.3632   -1.2672 H   0  0  0  0  0
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    9.7208    2.4440   -2.9158 H   0  0  0  0  0
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  1 32  1  0  0  0
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  2  3  1  0  0  0
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  2 35  1  0  0  0
  3  4  1  0  0  0
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  7  8  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL60559

>  <PubChem CID>
44304313

>  <Formula>
C24H31N3O3S

>  <Molecular Weight>
441.590000

>  <IUPAC Name>
(2R)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC1C(=O)C2=CC=C(C=C2)OCCCN3CCN(CC3)C(=O)C(CC4=CSC=C4)N

>  <Isomeric SMILES>
C1CC1C(=O)C2=CC=C(C=C2)OCCCN3CCN(CC3)C(=O)[C@@H](CC4=CSC=C4)N

>  <InChI Std. ID>
InChI=1S/C24H31N3O3S/c25-22(16-18-8-15-31-17-18)24(29)27-12-10-26(11-13-27)9-1-14-30-21-6-4-20(5-7-21)23(28)19-2-3-19/h4-8,15,17,19,22H,1-3,9-14,16,25H2/t22-/m1/s1

>  <InChI Key>
AXEYQIQVIRZLKE-JOCHJYFZSA-N

