
 CHEMBL341369

 87 90  0  0  0  0  0  0  0  0999 V2000
    7.4060   12.6234   -3.8300 C   0  0  0  0  0
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    4.3838    8.2967   -1.3043 O   0  0  0  0  0
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    6.1328    9.2289   -5.8416 H   0  0  0  0  0
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    6.3638    8.1182   -2.4439 H   0  0  0  0  0
   10.2517    5.8974   -0.3750 H   0  0  0  0  0
   10.0801    6.0070   -2.8016 H   0  0  0  0  0
    4.5724    8.9794    3.7150 H   0  0  0  0  0
    4.3665   10.6239    3.1120 H   0  0  0  0  0
    6.7447   11.1116    3.4003 H   0  0  0  0  0
    7.1153    9.4397    3.8026 H   0  0  0  0  0
    5.3056   11.2484    5.4817 H   0  0  0  0  0
    6.9977   10.8504    5.8335 H   0  0  0  0  0
    5.7670    9.5783    5.8685 H   0  0  0  0  0
    2.6088    9.6515    1.7461 H   0  0  0  0  0
    2.4676    9.3565    0.0108 H   0  0  0  0  0
    4.0731   13.5431   -1.8916 H   0  0  0  0  0
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    2.0715   11.8980    2.3375 H   0  0  0  0  0
    4.1050   16.0257    1.4894 H   0  0  0  0  0
    4.3336   18.4307    1.0585 H   0  0  0  0  0
    3.5126   19.4076   -1.0674 H   0  0  0  0  0
    2.3846   17.9854   -2.7207 H   0  0  0  0  0
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    0.6463   18.8189    0.1779 H   0  0  0  0  0
   -0.7829   19.8515    0.3397 H   0  0  0  0  0
   -0.0407   19.5753   -1.2490 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL341369

>  <PubChem CID>
10259468

>  <Formula>
C34H39BrFN5O6S

>  <Molecular Weight>
744.677000

>  <IUPAC Name>
tert-butyl N-[2-[4-[[1-[2-bromo-5-(pentanoylamino)phenyl]-5-oxo-3-propyl-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCC(=O)NC1=CC(=C(C=C1)Br)N2C(=O)N(C(=N2)CCC)CC3=C(C=C(C=C3)C4=CC=CC=C4S(=O)(=O)NC(=O)OC(C)(C)C)F

>  <Isomeric SMILES>
CCCCC(=O)NC1=CC(=C(C=C1)Br)N2C(=O)N(C(=N2)CCC)CC3=C(C=C(C=C3)C4=CC=CC=C4S(=O)(=O)NC(=O)OC(C)(C)C)F

>  <InChI Std. ID>
InChI=1S/C34H39BrFN5O6S/c1-6-8-14-31(42)37-24-17-18-26(35)28(20-24)41-33(44)40(30(38-41)11-7-2)21-23-16-15-22(19-27(23)36)25-12-9-10-13-29(25)48(45,46)39-32(43)47-34(3,4)5/h9-10,12-13,15-20H,6-8,11,14,21H2,1-5H3,(H,37,42)(H,39,43)

>  <InChI Key>
DIKNHFNGFPAMID-UHFFFAOYSA-N

