
 CHEMBL114700

 68 71  0  0  0  0  0  0  0  0999 V2000
    5.7111    9.2247    5.0788 C   0  0  0  0  0
    4.9883    7.8720    5.2273 C   0  0  0  0  0
    5.6606    7.0687    6.3646 C   0  0  0  0  0
    3.5375    8.1477    5.6894 C   0  0  0  0  0
    5.0624    7.1349    3.8754 C   0  0  0  0  0
    6.2203    6.4257    3.4953 C   0  0  0  0  0
    6.3071    5.7687    2.2605 C   0  0  0  0  0
    5.2288    5.8107    1.3795 C   0  0  0  0  0
    4.0670    6.4954    1.7317 C   0  0  0  0  0
    3.9986    7.1702    2.9553 C   0  0  0  0  0
    5.2974    4.9020   -0.1517 S   0  0  0  0  0
    6.6819    4.5773   -0.4048 O   0  0  0  0  0
    4.2926    3.8669   -0.0210 O   0  0  0  0  0
    4.7197    5.9746   -1.3180 N   0  0  0  0  0
    5.5984    7.0005   -1.7525 C   0  0  0  0  0
    5.4505    8.3087   -1.3473 C   0  0  0  0  0
    6.3850    9.1838   -1.8643 C   0  0  0  0  0
    7.3306    8.8195   -2.7481 N   0  0  0  0  0
    7.3492    7.5238   -3.0891 C   0  0  0  0  0
    6.5205    6.5836   -2.6298 N   0  0  0  0  0
    6.3612   10.4935   -1.4132 O   0  0  0  0  0
    7.1705   11.4037   -2.1583 C   0  0  0  0  0
    6.3831   11.9977   -3.3259 C   0  0  0  0  0
    7.1996   12.8698   -4.1053 O   0  0  0  0  0
    7.9512   12.2092   -5.0502 C   0  0  0  0  0
    9.1171   12.7970   -5.3573 N   0  0  0  0  0
    9.8528   12.1895   -6.3131 C   0  0  0  0  0
    9.4563   11.0439   -6.9628 C   0  0  0  0  0
    8.2378   10.5355   -6.5779 C   0  0  0  0  0
    7.4622   11.0985   -5.6272 N   0  0  0  0  0
   10.5038   10.2304   -8.2901 Br  0  0  0  0  0
    4.4784    8.6480   -0.4521 O   0  0  0  0  0
    3.5305    9.5748   -0.8184 C   0  0  0  0  0
    2.9103   10.2379    0.2424 C   0  0  0  0  0
    1.8893   11.1622    0.0101 C   0  0  0  0  0
    1.5086   11.4439   -1.3021 C   0  0  0  0  0
    2.1221   10.7773   -2.3671 C   0  0  0  0  0
    3.1211    9.8305   -2.1285 C   0  0  0  0  0
    1.3588   11.7292    1.1355 O   0  0  0  0  0
    0.0879   12.3515    0.9890 C   0  0  0  0  0
    5.2483    9.8396    4.2978 H   0  0  0  0  0
    6.7651    9.0911    4.8091 H   0  0  0  0  0
    5.6791    9.7956    6.0141 H   0  0  0  0  0
    6.7416    6.9666    6.2222 H   0  0  0  0  0
    5.2341    6.0621    6.4447 H   0  0  0  0  0
    5.5239    7.5653    7.3331 H   0  0  0  0  0
    3.0198    8.8501    5.0267 H   0  0  0  0  0
    3.5183    8.5963    6.6901 H   0  0  0  0  0
    2.9508    7.2225    5.7318 H   0  0  0  0  0
    7.0806    6.3666    4.1578 H   0  0  0  0  0
    7.2073    5.2096    2.0151 H   0  0  0  0  0
    3.2003    6.5129    1.0765 H   0  0  0  0  0
    3.0849    7.7168    3.1723 H   0  0  0  0  0
    3.7793    6.2901   -1.1008 H   0  0  0  0  0
    8.1047    7.2088   -3.8010 H   0  0  0  0  0
    8.1341   10.9802   -2.4658 H   0  0  0  0  0
    7.4375   12.2177   -1.4737 H   0  0  0  0  0
    5.5708   12.6100   -2.9138 H   0  0  0  0  0
    5.8690   11.2321   -3.9199 H   0  0  0  0  0
   10.7963   12.6764   -6.5413 H   0  0  0  0  0
    7.8262    9.6383   -7.0309 H   0  0  0  0  0
    3.2197   10.0319    1.2654 H   0  0  0  0  0
    0.7432   12.1794   -1.5276 H   0  0  0  0  0
    1.8150   10.9955   -3.3879 H   0  0  0  0  0
    3.5586    9.3134   -2.9770 H   0  0  0  0  0
   -0.2747   12.6077    1.9893 H   0  0  0  0  0
   -0.6397   11.6690    0.5363 H   0  0  0  0  0
    0.1685   13.2800    0.4154 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  4 47  1  0  0  0
  4 48  1  0  0  0
  4 49  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 50  1  0  0  0
  7  8  2  0  0  0
  7 51  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 52  1  0  0  0
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 11 14  1  0  0  0
 11 13  2  0  0  0
 11 12  2  0  0  0
 14 15  1  0  0  0
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 15 20  1  0  0  0
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 18 19  1  0  0  0
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 21 22  1  0  0  0
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 23 24  1  0  0  0
 23 58  1  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 60  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 61  1  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 62  1  0  0  0
 35 36  2  0  0  0
 35 39  1  0  0  0
 36 37  1  0  0  0
 36 63  1  0  0  0
 37 38  2  0  0  0
 37 64  1  0  0  0
 38 65  1  0  0  0
 39 40  1  0  0  0
 40 66  1  0  0  0
 40 67  1  0  0  0
 40 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL114700

>  <PubChem CID>
11006709

>  <Formula>
C27H28BrN5O6S

>  <Molecular Weight>
630.514000

>  <IUPAC Name>
N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide

>  <XlogP>
5.700

>  <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=NC=C(C=N3)Br)OC4=CC(=CC=C4)OC

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC=N2)OCCOC3=NC=C(C=N3)Br)OC4=CC(=CC=C4)OC

>  <InChI Std. ID>
InChI=1S/C27H28BrN5O6S/c1-27(2,3)18-8-10-22(11-9-18)40(34,35)33-24-23(39-21-7-5-6-20(14-21)36-4)25(32-17-31-24)37-12-13-38-26-29-15-19(28)16-30-26/h5-11,14-17H,12-13H2,1-4H3,(H,31,32,33)

>  <InChI Key>
AGPLLYFPTUREDN-UHFFFAOYSA-N

