
 CHEMBL125760

 82 85  0  0  0  0  0  0  0  0999 V2000
    4.8232    2.5125    3.5695 C   0  0  0  0  0
    3.8102    1.5007    3.0576 C   0  0  0  0  0
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    0.3519    4.2222   -1.1852 C   0  0  0  0  0
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    1.2045    3.9836   -2.6616 Cl  0  0  0  0  0
    5.2550    2.1773    4.5170 H   0  0  0  0  0
    4.3531    3.4884    3.7330 H   0  0  0  0  0
    5.6394    2.6583    2.8545 H   0  0  0  0  0
    3.0169    1.3618    3.7998 H   0  0  0  0  0
    4.2936    0.5333    2.9015 H   0  0  0  0  0
    5.7110    1.2207    0.9361 H   0  0  0  0  0
    5.3025    1.3713   -0.7748 H   0  0  0  0  0
    2.5532   -2.6192   -1.4609 H   0  0  0  0  0
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    2.7555   -8.4270   -0.5272 H   0  0  0  0  0
    3.4077   -7.2158   -2.5622 H   0  0  0  0  0
    4.5316   -5.9301   -4.8184 H   0  0  0  0  0
    7.9456   -8.9826   -3.6083 H   0  0  0  0  0
    9.2037   -8.9162   -2.3910 H   0  0  0  0  0
    8.9793   -7.5553   -3.5159 H   0  0  0  0  0
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    8.9170   -7.6948   -0.2684 H   0  0  0  0  0
    5.9533   -8.2352   -0.4996 H   0  0  0  0  0
    7.1196   -9.5211   -0.8526 H   0  0  0  0  0
    5.8534   -9.0998   -2.0244 H   0  0  0  0  0
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   -2.6312    5.7167   -0.4753 H   0  0  0  0  0
    0.1313    3.7614    2.1551 H   0  0  0  0  0
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    0.7944    5.3054    5.8767 H   0  0  0  0  0
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    1.7402    7.3672    4.8484 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL125760

>  <PubChem CID>
10394859

>  <Formula>
C32H35ClFN5O7S

>  <Molecular Weight>
688.168000

>  <IUPAC Name>
tert-butyl N-[2-[4-[[1-[2-chloro-5-[(2-ethoxyacetyl)amino]phenyl]-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCC1=NN(C(=O)N1CC2=C(C=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)OC(C)(C)C)F)C4=C(C=CC(=C4)NC(=O)COCC)Cl

>  <Isomeric SMILES>
CCC1=NN(C(=O)N1CC2=C(C=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)OC(C)(C)C)F)C4=C(C=CC(=C4)NC(=O)COCC)Cl

>  <InChI Std. ID>
InChI=1S/C32H35ClFN5O7S/c1-6-28-36-39(26-17-22(14-15-24(26)33)35-29(40)19-45-7-2)31(42)38(28)18-21-13-12-20(16-25(21)34)23-10-8-9-11-27(23)47(43,44)37-30(41)46-32(3,4)5/h8-17H,6-7,18-19H2,1-5H3,(H,35,40)(H,37,41)

>  <InChI Key>
DECHRKDVEZQXQI-UHFFFAOYSA-N

