
 CHEMBL1940365

 69 73  0  0  0  0  0  0  0  0999 V2000
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    6.7071   10.5974    4.1432 C   0  0  0  0  0
    6.0755    9.3294    3.2233 S   0  0  0  0  0
    6.4016   12.4052    3.7942 Br  0  0  0  0  0
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    6.9875    5.1926   -3.0590 H   0  0  0  0  0
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    5.1214   -1.0639    2.0001 H   0  0  0  0  0
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    2.5545    3.2084    4.3078 H   0  0  0  0  0
    8.0243    3.9289    5.4453 H   0  0  0  0  0
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    7.9790   10.7153    5.9204 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1940365

>  <PubChem CID>
57394807

>  <Formula>
C27H33BrN4O2S2

>  <Molecular Weight>
589.611000

>  <IUPAC Name>
[4-(5-bromo-1,3-thiazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexyl]methanone

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)OC)NC2CCC(C(C2)C3=CSC=C3)C(=O)N4CCN(CC4)C5=NC=C(S5)Br

>  <Isomeric SMILES>
C[C@H](C1=CC=C(C=C1)OC)N[C@@H]2CC[C@@H]([C@H](C2)C3=CSC=C3)C(=O)N4CCN(CC4)C5=NC=C(S5)Br

>  <InChI Std. ID>
InChI=1S/C27H33BrN4O2S2/c1-18(19-3-6-22(34-2)7-4-19)30-21-5-8-23(24(15-21)20-9-14-35-17-20)26(33)31-10-12-32(13-11-31)27-29-16-25(28)36-27/h3-4,6-7,9,14,16-18,21,23-24,30H,5,8,10-13,15H2,1-2H3/t18-,21-,23+,24-/m1/s1

>  <InChI Key>
YQLBBZGURBVWMP-OLOOCYQZSA-N

