
 CHEMBL1940542

 72 77  0  0  0  0  0  0  0  0999 V2000
    8.0050    7.6237    7.9657 C   0  0  0  0  0
    7.2060    8.3030    7.0054 O   0  0  0  0  0
    7.5720    8.1662    5.6957 C   0  0  0  0  0
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    7.5082   -1.4602   -1.5665 N   0  0  0  0  0
    6.9437   -1.2250   -2.8038 N   0  0  0  0  0
    5.6430   -1.3755   -2.7684 C   0  0  0  0  0
    5.0116   -1.8542   -1.2652 S   0  0  0  0  0
    4.5578   -1.0659   -4.2662 Br  0  0  0  0  0
    7.5850    7.8289    8.9550 H   0  0  0  0  0
    9.0333    8.0003    7.9550 H   0  0  0  0  0
    7.9799    6.5399    7.8134 H   0  0  0  0  0
    5.9957    9.5235    5.1569 H   0  0  0  0  0
    6.4120    9.3917    2.7485 H   0  0  0  0  0
    9.6719    6.6895    3.4771 H   0  0  0  0  0
    9.2282    6.7754    5.8647 H   0  0  0  0  0
    7.3064    9.7632    0.6976 H   0  0  0  0  0
    6.9564    8.4283   -0.3994 H   0  0  0  0  0
    9.2473    8.4711   -1.2843 H   0  0  0  0  0
    9.3302   10.1064   -0.5861 H   0  0  0  0  0
   10.5637    7.7710    0.6865 H   0  0  0  0  0
   10.1323    9.2548    1.5477 H   0  0  0  0  0
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    7.8213    2.6130   -0.2836 H   0  0  0  0  0
    8.9865    3.7701    0.3275 H   0  0  0  0  0
    8.5531    2.5416    2.2251 H   0  0  0  0  0
    8.4242    4.7360    2.8780 H   0  0  0  0  0
    5.4972    4.8946    2.0231 H   0  0  0  0  0
    6.3417    6.1651    2.8263 H   0  0  0  0  0
    5.5813    5.4558    4.7921 H   0  0  0  0  0
    7.4695    2.0078    7.0212 H   0  0  0  0  0
    8.4123    2.1452    4.5844 H   0  0  0  0  0
    8.9087    0.4978    1.9690 H   0  0  0  0  0
    8.2492    0.6346    0.3410 H   0  0  0  0  0
    9.0484   -1.6068    0.4402 H   0  0  0  0  0
    8.5151   -1.8230    2.0893 H   0  0  0  0  0
    5.0124   -2.2974    1.5481 H   0  0  0  0  0
    6.3241   -2.1541    2.6850 H   0  0  0  0  0
    4.9357    0.0862    1.1746 H   0  0  0  0  0
    5.1777   -0.0895    2.9082 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1940542

>  <PubChem CID>
57403535

>  <Formula>
C28H34BrN5O2S2

>  <Molecular Weight>
616.637000

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

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2(CCC2)NC3CCC(C(C3)C4=CSC=C4)C(=O)N5CCN(CC5)C6=NN=C(S6)Br

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2(CCC2)N[C@@H]3CC[C@@H]([C@H](C3)C4=CSC=C4)C(=O)N5CCN(CC5)C6=NN=C(S6)Br

>  <InChI Std. ID>
InChI=1S/C28H34BrN5O2S2/c1-36-22-6-3-20(4-7-22)28(10-2-11-28)30-21-5-8-23(24(17-21)19-9-16-37-18-19)25(35)33-12-14-34(15-13-33)27-32-31-26(29)38-27/h3-4,6-7,9,16,18,21,23-24,30H,2,5,8,10-15,17H2,1H3/t21-,23+,24-/m1/s1

>  <InChI Key>
LLRJQSKRPBWVEO-YFNKSVMNSA-N

