
 CHEMBL114704

 74 78  0  0  0  0  0  0  0  0999 V2000
    0.6109    0.2967    1.5032 C   0  0  0  0  0
    2.1430    0.4796    1.5536 C   0  0  0  0  0
    2.5735    0.7497    3.0117 C   0  0  0  0  0
    2.7762   -0.8679    1.1361 C   0  0  0  0  0
    2.5547    1.6666    0.6605 C   0  0  0  0  0
    3.4130    1.5188   -0.4436 C   0  0  0  0  0
    3.7688    2.6137   -1.2408 C   0  0  0  0  0
    3.2791    3.8836   -0.9366 C   0  0  0  0  0
    2.4162    4.0627    0.1414 C   0  0  0  0  0
    2.0625    2.9621    0.9302 C   0  0  0  0  0
    3.7384    5.2661   -1.9598 S   0  0  0  0  0
    4.0611    4.7439   -3.2694 O   0  0  0  0  0
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    5.1846    5.7212   -1.2066 N   0  0  0  0  0
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    5.4357    8.1794   -1.4089 C   0  0  0  0  0
    6.2733    9.1383   -1.9521 C   0  0  0  0  0
    7.2563    8.8631   -2.8382 N   0  0  0  0  0
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    6.8701   11.3991   -2.2759 C   0  0  0  0  0
    6.5944   12.7769   -1.6746 C   0  0  0  0  0
    7.2286   13.8346   -2.4010 O   0  0  0  0  0
    6.4522   14.3329   -3.4227 C   0  0  0  0  0
    5.4804   13.5670   -3.9571 N   0  0  0  0  0
    4.7883   14.1043   -4.9776 C   0  0  0  0  0
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    5.0634   15.4104   -5.4588 C   0  0  0  0  0
    6.0440   16.1626   -4.9207 N   0  0  0  0  0
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    4.4650    8.3724   -0.4665 O   0  0  0  0  0
    3.6381    9.4725   -0.5252 C   0  0  0  0  0
    3.1922    9.9434    0.7136 C   0  0  0  0  0
    2.3434   11.0483    0.7836 C   0  0  0  0  0
    1.9663   11.7012   -0.3902 C   0  0  0  0  0
    2.3777   11.2118   -1.6312 C   0  0  0  0  0
    3.1931   10.0799   -1.7018 C   0  0  0  0  0
    1.8668   11.5924    1.9459 O   0  0  0  0  0
    1.6205   10.6534    2.9889 C   0  0  0  0  0
    0.2677    0.1242    0.4762 H   0  0  0  0  0
    0.0761    1.1724    1.8865 H   0  0  0  0  0
    0.2954   -0.5617    2.1082 H   0  0  0  0  0
    2.0801    1.6322    3.4332 H   0  0  0  0  0
    3.6556    0.9126    3.0799 H   0  0  0  0  0
    2.3228   -0.0975    3.6612 H   0  0  0  0  0
    2.4828   -1.1546    0.1195 H   0  0  0  0  0
    2.4567   -1.6784    1.8026 H   0  0  0  0  0
    3.8710   -0.8298    1.1784 H   0  0  0  0  0
    3.8220    0.5492   -0.7166 H   0  0  0  0  0
    4.4261    2.4582   -2.0942 H   0  0  0  0  0
    2.0154    5.0469    0.3764 H   0  0  0  0  0
    1.3862    3.1305    1.7667 H   0  0  0  0  0
    5.8571    4.9717   -1.3763 H   0  0  0  0  0
    8.2119    7.3397   -3.8619 H   0  0  0  0  0
    6.5204   11.3482   -3.3132 H   0  0  0  0  0
    7.9528   11.2203   -2.2688 H   0  0  0  0  0
    7.0162   12.7984   -0.6618 H   0  0  0  0  0
    5.5200   12.9559   -1.5303 H   0  0  0  0  0
    3.5829   12.3529   -5.2125 H   0  0  0  0  0
    2.2508   13.2671   -7.0909 H   0  0  0  0  0
    2.7104   15.5668   -7.9213 H   0  0  0  0  0
    4.5075   16.9154   -6.8738 H   0  0  0  0  0
    7.5331   16.1978   -3.4784 H   0  0  0  0  0
    3.5403    9.4425    1.6099 H   0  0  0  0  0
    1.3296   12.5811   -0.3380 H   0  0  0  0  0
    2.0588   11.7127   -2.5412 H   0  0  0  0  0
    3.4796    9.6988   -2.6773 H   0  0  0  0  0
    0.9730    9.8396    2.6434 H   0  0  0  0  0
    1.0981   11.1785    3.7944 H   0  0  0  0  0
    2.5540   10.2625    3.4046 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
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  2  5  1  0  0  0
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  5 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL114704

>  <PubChem CID>
11767189

>  <Formula>
C31H31N5O6S

>  <Molecular Weight>
601.678000

>  <IUPAC Name>
4-tert-butyl-N-[5-(3-methoxyphenoxy)-6-(2-quinoxalin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC=N2)OCCOC3=NC4=CC=CC=C4N=C3)OC5=CC(=CC=C5)OC

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC=N2)OCCOC3=NC4=CC=CC=C4N=C3)OC5=CC(=CC=C5)OC

>  <InChI Std. ID>
InChI=1S/C31H31N5O6S/c1-31(2,3)21-12-14-24(15-13-21)43(37,38)36-29-28(42-23-9-7-8-22(18-23)39-4)30(34-20-33-29)41-17-16-40-27-19-32-25-10-5-6-11-26(25)35-27/h5-15,18-20H,16-17H2,1-4H3,(H,33,34,36)

>  <InChI Key>
CCIPROAWVACJRF-UHFFFAOYSA-N

