
 CHEMBL1940532

 73 77  0  0  0  0  0  0  0  0999 V2000
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    0.5724    0.1198    5.2405 N   0  0  0  0  0
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   10.3962    3.7043   -7.8121 C   0  0  0  0  0
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    1.8532   -1.5833    3.5763 H   0  0  0  0  0
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    0.3028    2.6024    1.3818 H   0  0  0  0  0
    3.0096    0.4472   -1.8692 H   0  0  0  0  0
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    6.7381    4.7507   -1.4724 H   0  0  0  0  0
    3.7139    6.7069   -4.2165 H   0  0  0  0  0
    3.1052    4.1865   -3.8199 H   0  0  0  0  0
    7.2132    1.2195   -4.8860 H   0  0  0  0  0
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    8.4970    2.1984   -6.7089 H   0  0  0  0  0
    7.7986    3.5053   -5.7314 H   0  0  0  0  0
   11.0413    4.1432   -3.9078 H   0  0  0  0  0
    9.3604    4.7269   -4.0235 H   0  0  0  0  0
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    9.5891    3.3157   -2.0503 H   0  0  0  0  0
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   10.8528    4.2309   -9.8525 H   0  0  0  0  0
   10.1411    2.6826   -8.0718 H   0  0  0  0  0
  1  2  1  0  0  0
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M  CHG  2  10   1  12  -1
M  END

>  <Chemical Name>
CHEMBL1940532

>  <PubChem CID>
57401831

>  <Formula>
C29H34ClN5O3S

>  <Molecular Weight>
568.133000

>  <IUPAC Name>
[4-(5-chloropyridin-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[2-(4-nitrophenyl)propan-2-ylamino]-2-thiophen-3-ylcyclohexyl]methanone

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C1=CC=C(C=C1)[N+](=O)[O-])NC2CCC(C(C2)C3=CSC=C3)C(=O)N4CCN(CC4)C5=NC=C(C=C5)Cl

>  <Isomeric SMILES>
CC(C)(C1=CC=C(C=C1)[N+](=O)[O-])N[C@@H]2CC[C@@H]([C@H](C2)C3=CSC=C3)C(=O)N4CCN(CC4)C5=NC=C(C=C5)Cl

>  <InChI Std. ID>
InChI=1S/C29H34ClN5O3S/c1-29(2,21-3-7-24(8-4-21)35(37)38)32-23-6-9-25(26(17-23)20-11-16-39-19-20)28(36)34-14-12-33(13-15-34)27-10-5-22(30)18-31-27/h3-5,7-8,10-11,16,18-19,23,25-26,32H,6,9,12-15,17H2,1-2H3/t23-,25+,26-/m1/s1

>  <InChI Key>
IKVCHAXHNNREHP-DMTNHVFBSA-N

