
 CHEMBL1083877

 89 94  0  0  0  0  0  0  0  0999 V2000
   18.9646   -0.2951  -12.1823 C   0  0  0  0  0
   18.3331    1.0263  -11.8463 C   0  0  0  0  0
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   16.4448    4.6545  -10.7467 C   0  0  0  0  0
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   16.4429    3.0077   -8.8016 S   0  0  0  0  0
   15.4756    5.6361   -8.6525 C   0  0  0  0  0
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   14.5036    6.3936   -6.4368 C   0  0  0  0  0
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   13.4615    5.2606   -4.5211 O   0  0  0  0  0
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   13.2615    7.8681   -8.7090 H   0  0  0  0  0
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   12.5611    6.0021   -7.4141 H   0  0  0  0  0
   16.4588    6.2078   -4.8175 H   0  0  0  0  0
   15.2158    5.8101   -2.4199 H   0  0  0  0  0
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   15.6447    3.4973   -1.7203 H   0  0  0  0  0
   17.3185    2.8196   -3.3356 H   0  0  0  0  0
   16.1841    3.0331   -4.6905 H   0  0  0  0  0
   14.7793    1.2010   -3.6772 H   0  0  0  0  0
   16.0419    0.9417   -2.4640 H   0  0  0  0  0
   18.3826    0.6404   -3.3291 H   0  0  0  0  0
   18.3313    1.5570   -4.8449 H   0  0  0  0  0
   19.7646   -0.0305   -5.5301 H   0  0  0  0  0
   19.2177   -1.2167   -4.3376 H   0  0  0  0  0
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   18.2312   -2.4296   -7.8021 H   0  0  0  0  0
   21.4737   -4.9496   -3.3528 H   0  0  0  0  0
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   17.3932    5.2330   -1.4722 H   0  0  0  0  0
   17.3997    6.6694   -2.4846 H   0  0  0  0  0
   19.8081    5.4801   -1.4573 H   0  0  0  0  0
   21.9262    4.7485   -2.4745 H   0  0  0  0  0
   21.9809    3.9495   -4.8240 H   0  0  0  0  0
   19.8924    3.9221   -6.1599 H   0  0  0  0  0
   17.7963    4.6396   -5.1945 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1083877

>  <PubChem CID>
46236394

>  <Formula>
C34H44N8O2S

>  <Molecular Weight>
628.840000

>  <IUPAC Name>
6-methyl-N-[1-[[(2S)-5-[4-[(2-methyltetrazol-5-yl)methyl]piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC2=C(C=C1)C=C(S2)C(=O)NC3(CCCC3)C(=O)NC(CCCN4CCN(CC4)CC5=NN(N=N5)C)CC6=CC=CC=C6

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)C=C(S2)C(=O)NC3(CCCC3)C(=O)N[C@@H](CCCN4CCN(CC4)CC5=NN(N=N5)C)CC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C34H44N8O2S/c1-25-12-13-27-23-30(45-29(27)21-25)32(43)36-34(14-6-7-15-34)33(44)35-28(22-26-9-4-3-5-10-26)11-8-16-41-17-19-42(20-18-41)24-31-37-39-40(2)38-31/h3-5,9-10,12-13,21,23,28H,6-8,11,14-20,22,24H2,1-2H3,(H,35,44)(H,36,43)/t28-/m0/s1

>  <InChI Key>
JQCKRRPAKVTCCE-NDEPHWFRSA-N

