
 CHEMBL430515

 74 77  0  0  0  0  0  0  0  0999 V2000
   10.3504    6.6252   -0.2642 C   0  0  0  0  0
   10.1514    5.3296    0.4417 C   0  0  0  0  0
   10.9063    4.9641    1.5370 C   0  0  0  0  0
   10.7737    3.7906    2.1824 N   0  0  0  0  0
    9.8596    2.9482    1.6838 C   0  0  0  0  0
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    9.2408    4.3830    0.0231 C   0  0  0  0  0
    9.7498    1.7518    2.3585 O   0  0  0  0  0
    9.1570    0.7081    1.5888 C   0  0  0  0  0
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    9.5375   -1.0175   -0.1962 C   0  0  0  0  0
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    5.7028   -6.7934    0.0408 O   0  0  0  0  0
    4.5531   -7.0447    0.8401 C   0  0  0  0  0
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   11.2051   -8.1772   -1.6250 O   0  0  0  0  0
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   15.7885   -8.3484   -1.9338 C   0  0  0  0  0
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   17.7043   -8.9548   -0.3251 C   0  0  0  0  0
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   17.6199  -10.4762   -0.0959 C   0  0  0  0  0
    9.4953    6.8631   -0.9055 H   0  0  0  0  0
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   10.4572    7.4434    0.4555 H   0  0  0  0  0
   11.6691    5.6223    1.9443 H   0  0  0  0  0
    8.5978    4.5552   -0.8357 H   0  0  0  0  0
    8.2484    1.0320    1.0660 H   0  0  0  0  0
    8.8242   -0.0512    2.3072 H   0  0  0  0  0
   11.0104   -0.3295    1.2404 H   0  0  0  0  0
   10.6393    0.8257   -0.0041 H   0  0  0  0  0
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   14.2991   -2.9124    0.4594 H   0  0  0  0  0
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    7.9076   -4.6173    3.4469 H   0  0  0  0  0
    9.5435   -3.7143    1.8606 H   0  0  0  0  0
    4.0816   -6.1084    1.1579 H   0  0  0  0  0
    4.7991   -7.6749    1.7006 H   0  0  0  0  0
    3.8313   -7.5901    0.2247 H   0  0  0  0  0
   10.5084   -6.4911    0.0505 H   0  0  0  0  0
   14.1394   -7.8363   -3.2249 H   0  0  0  0  0
   16.3956   -8.6451   -2.7853 H   0  0  0  0  0
   15.7200   -8.1405    1.4647 H   0  0  0  0  0
   13.4722   -7.3491    1.0076 H   0  0  0  0  0
   18.4355   -9.2563   -2.3862 H   0  0  0  0  0
   19.7112   -8.9834   -1.2141 H   0  0  0  0  0
   18.7133   -7.6238   -1.7502 H   0  0  0  0  0
   17.7961   -8.5801    1.8500 H   0  0  0  0  0
   18.3108   -7.2057    0.8552 H   0  0  0  0  0
   19.3652   -8.6114    1.0690 H   0  0  0  0  0
   16.9638  -10.7195    0.7481 H   0  0  0  0  0
   18.6077  -10.8997    0.1197 H   0  0  0  0  0
   17.2227  -10.9923   -0.9780 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
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  1 44  1  0  0  0
  2  7  1  0  0  0
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  5  8  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL430515

>  <PubChem CID>
11813885

>  <Formula>
C29H33N5O6S

>  <Molecular Weight>
579.672000

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

>  <XlogP>
5.700

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC1=CN=C(N=C1)OCCCOC2=NC=NC(=C2OC3=CC(=CC=C3)OC)NS(=O)(=O)C4=CC=C(C=C4)C(C)(C)C

>  <Isomeric SMILES>
CC1=CN=C(N=C1)OCCCOC2=NC=NC(=C2OC3=CC(=CC=C3)OC)NS(=O)(=O)C4=CC=C(C=C4)C(C)(C)C

>  <InChI Std. ID>
InChI=1S/C29H33N5O6S/c1-20-17-30-28(31-18-20)39-15-7-14-38-27-25(40-23-9-6-8-22(16-23)37-5)26(32-19-33-27)34-41(35,36)24-12-10-21(11-13-24)29(2,3)4/h6,8-13,16-19H,7,14-15H2,1-5H3,(H,32,33,34)

>  <InChI Key>
AOCAQMJSEXBTFU-UHFFFAOYSA-N

