
 CHEMBL168904

 75 78  0  0  0  0  0  0  0  0999 V2000
    1.4491    2.4922    1.6747 C   0  0  0  0  0
    2.9413    2.2076    1.6149 C   0  0  0  0  0
    3.4232    2.0683    0.1721 C   0  0  0  0  0
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    7.0263    2.4932   -0.2515 C   0  0  0  0  0
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    6.6283    0.3000    0.3593 C   0  0  0  0  0
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   -0.7524   -1.3505   -1.1416 Br  0  0  0  0  0
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    7.6176    4.0899   -2.2536 S   0  0  0  0  0
    8.8014    4.8634   -2.5730 O   0  0  0  0  0
    7.2356    2.9518   -3.0626 O   0  0  0  0  0
    6.2721    5.2451   -2.2214 C   0  0  0  0  0
    5.5858    5.4993   -3.4079 C   0  0  0  0  0
    4.5361    6.4245   -3.4199 C   0  0  0  0  0
    4.1346    7.0965   -2.2493 C   0  0  0  0  0
    4.8515    6.8196   -1.0684 C   0  0  0  0  0
    5.9093    5.9035   -1.0494 C   0  0  0  0  0
    3.0043    8.1438   -2.2669 C   0  0  0  0  0
    1.9730    7.8953   -3.3922 C   0  0  0  0  0
    2.2064    8.1687   -0.9422 C   0  0  0  0  0
    3.6393    9.5310   -2.4862 C   0  0  0  0  0
    1.1220    2.5841    2.7151 H   0  0  0  0  0
    0.8768    1.6834    1.2089 H   0  0  0  0  0
    1.2072    3.4267    1.1584 H   0  0  0  0  0
    3.1528    1.2887    2.1754 H   0  0  0  0  0
    3.4851    3.0171    2.1170 H   0  0  0  0  0
    3.2103    2.9880   -0.3862 H   0  0  0  0  0
    2.8832    1.2587   -0.3302 H   0  0  0  0  0
    5.1476   -1.6787    1.1678 H   0  0  0  0  0
    6.4499   -2.8186    1.2574 H   0  0  0  0  0
    6.7430   -2.9803   -1.1139 H   0  0  0  0  0
    5.6707   -1.6724   -1.4831 H   0  0  0  0  0
    0.5492   -3.7822    0.0943 H   0  0  0  0  0
    1.9326   -0.4181   -2.1550 H   0  0  0  0  0
    9.4472    1.9675    1.8923 H   0  0  0  0  0
   11.8687    1.5807    1.7910 H   0  0  0  0  0
   11.3883   -0.4735   -1.9666 H   0  0  0  0  0
    8.9684   -0.0714   -1.8836 H   0  0  0  0  0
   13.5025   -0.6921    0.2919 H   0  0  0  0  0
   13.8372    1.0534    0.3933 H   0  0  0  0  0
   13.6478    0.2929   -1.1860 H   0  0  0  0  0
    8.8266    3.5388   -0.4522 H   0  0  0  0  0
    5.8722    4.9975   -4.3299 H   0  0  0  0  0
    4.0505    6.6149   -4.3734 H   0  0  0  0  0
    4.6109    7.3231   -0.1357 H   0  0  0  0  0
    6.4348    5.7187   -0.1169 H   0  0  0  0  0
    2.4072    8.0296   -4.3889 H   0  0  0  0  0
    1.1355    8.6001   -3.3244 H   0  0  0  0  0
    1.5589    6.8820   -3.3347 H   0  0  0  0  0
    2.8111    8.5167   -0.0980 H   0  0  0  0  0
    1.8189    7.1738   -0.6940 H   0  0  0  0  0
    1.3511    8.8520   -1.0083 H   0  0  0  0  0
    4.3479    9.7796   -1.6874 H   0  0  0  0  0
    2.8761   10.3175   -2.5082 H   0  0  0  0  0
    4.1879    9.5739   -3.4347 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL168904

>  <PubChem CID>
19689505

>  <Formula>
C30H34BrN5O4S

>  <Molecular Weight>
640.597000

>  <IUPAC Name>
N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)-2-propylpyrimidin-4-yl]-4-tert-butylbenzenesulfonamide

>  <XlogP>
7.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCC1=NC(=C(C(=N1)OCCOC2=NC=C(C=N2)Br)C3=CC=C(C=C3)C)NS(=O)(=O)C4=CC=C(C=C4)C(C)(C)C

>  <Isomeric SMILES>
CCCC1=NC(=C(C(=N1)OCCOC2=NC=C(C=N2)Br)C3=CC=C(C=C3)C)NS(=O)(=O)C4=CC=C(C=C4)C(C)(C)C

>  <InChI Std. ID>
InChI=1S/C30H34BrN5O4S/c1-6-7-25-34-27(36-41(37,38)24-14-12-22(13-15-24)30(3,4)5)26(21-10-8-20(2)9-11-21)28(35-25)39-16-17-40-29-32-18-23(31)19-33-29/h8-15,18-19H,6-7,16-17H2,1-5H3,(H,34,35,36)

>  <InChI Key>
BHSAHNPXJBATRX-UHFFFAOYSA-N

