
 CHEMBL175057

 68 72  0  0  0  0  0  0  0  0999 V2000
    8.5433    6.0189    4.9676 C   0  0  0  0  0
    7.6850    4.7988    4.6296 C   0  0  0  0  0
    6.4913    4.7085    5.5883 C   0  0  0  0  0
    7.2994    4.8044    3.1622 C   0  0  0  0  0
    8.1478    4.2175    2.2194 C   0  0  0  0  0
    7.8890    4.1424    0.8945 N   0  0  0  0  0
    6.7121    4.6756    0.4837 C   0  0  0  0  0
    5.7972    5.2887    1.3265 C   0  0  0  0  0
    6.1143    5.3738    2.6808 C   0  0  0  0  0
    6.2915    4.3816   -1.2417 S   0  0  0  0  0
    7.4910    4.0655   -1.9882 O   0  0  0  0  0
    5.1619    3.4691   -1.2277 O   0  0  0  0  0
    5.6599    5.8381   -1.7957 N   0  0  0  0  0
    6.4512    7.0090   -1.7415 C   0  0  0  0  0
    6.0174    8.1147   -1.0401 C   0  0  0  0  0
    6.8682    9.1974   -1.0785 C   0  0  0  0  0
    8.0223    9.2041   -1.7728 N   0  0  0  0  0
    8.3185    8.0879   -2.4636 C   0  0  0  0  0
    7.5720    6.9745   -2.4660 N   0  0  0  0  0
    9.5166    8.1074   -3.3153 C   0  0  0  0  0
   10.5801    8.9882   -3.0656 C   0  0  0  0  0
   11.6827    9.0035   -3.9173 C   0  0  0  0  0
   11.7732    8.1955   -5.0045 N   0  0  0  0  0
   10.7556    7.3414   -5.2282 C   0  0  0  0  0
    9.6324    7.2583   -4.4244 C   0  0  0  0  0
   12.8053    9.9060   -3.6547 C   0  0  0  0  0
   13.7535   10.2623   -4.5443 N   0  0  0  0  0
   14.5035   11.0699   -3.7871 N   0  0  0  0  0
   14.0951   11.2460   -2.5259 N   0  0  0  0  0
   13.0005   10.5059   -2.4256 N   0  0  0  0  0
    6.5178   10.3115   -0.3423 O   0  0  0  0  0
    7.3778   11.4422   -0.5026 C   0  0  0  0  0
    7.0234   12.2281   -1.6947 C   0  0  0  0  0
    6.7523   12.8808   -2.6656 C   0  0  0  0  0
    4.8934    8.0500   -0.2740 O   0  0  0  0  0
    3.7466    8.7162   -0.6583 C   0  0  0  0  0
    2.8060    8.8058    0.3801 C   0  0  0  0  0
    1.5645    9.4022    0.1728 C   0  0  0  0  0
    1.2494    9.9117   -1.0806 C   0  0  0  0  0
    2.1743    9.8236   -2.1246 C   0  0  0  0  0
    3.4308    9.2305   -1.9277 C   0  0  0  0  0
    4.3354    9.0696   -2.9425 O   0  0  0  0  0
    4.2571    9.9987   -4.0199 C   0  0  0  0  0
    9.4540    6.0414    4.3590 H   0  0  0  0  0
    8.8481    5.9990    6.0198 H   0  0  0  0  0
    8.0001    6.9537    4.7903 H   0  0  0  0  0
    8.2895    3.8994    4.8114 H   0  0  0  0  0
    5.8759    5.6143    5.5655 H   0  0  0  0  0
    6.8371    4.5773    6.6197 H   0  0  0  0  0
    5.8500    3.8554    5.3407 H   0  0  0  0  0
    9.0886    3.7597    2.5190 H   0  0  0  0  0
    4.8484    5.6622    0.9619 H   0  0  0  0  0
    5.4127    5.8607    3.3526 H   0  0  0  0  0
    4.6640    5.9424   -1.6211 H   0  0  0  0  0
   10.5431    9.6582   -2.2102 H   0  0  0  0  0
   10.8664    6.7040   -6.1012 H   0  0  0  0  0
    8.8499    6.5436   -4.6682 H   0  0  0  0  0
   15.3335   11.5308   -4.1488 H   0  0  0  0  0
    8.4379   11.1666   -0.4809 H   0  0  0  0  0
    7.2213   12.0686    0.3827 H   0  0  0  0  0
    6.5228   13.4647   -3.5270 H   0  0  0  0  0
    3.0437    8.4029    1.3620 H   0  0  0  0  0
    0.8439    9.4613    0.9846 H   0  0  0  0  0
    0.2777   10.3686   -1.2533 H   0  0  0  0  0
    1.8735   10.2073   -3.0948 H   0  0  0  0  0
    5.1802    9.9156   -4.6012 H   0  0  0  0  0
    4.1804   11.0309   -3.6607 H   0  0  0  0  0
    3.4226    9.7509   -4.6836 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 47  1  0  0  0
  3 48  1  0  0  0
  3 49  1  0  0  0
  3 50  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 51  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 52  1  0  0  0
  9 53  1  0  0  0
 10 13  1  0  0  0
 10 12  2  0  0  0
 10 11  2  0  0  0
 13 14  1  0  0  0
 13 54  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
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 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 56  1  0  0  0
 25 57  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 59  1  0  0  0
 32 60  1  0  0  0
 33 34  3  0  0  0
 34 61  1  0  0  0
 35 36  1  0  0  0
 36 37  2  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 62  1  0  0  0
 38 39  2  0  0  0
 38 63  1  0  0  0
 39 40  1  0  0  0
 39 64  1  0  0  0
 40 41  2  0  0  0
 40 65  1  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
 43 66  1  0  0  0
 43 67  1  0  0  0
 43 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL175057

>  <PubChem CID>
10282163

>  <Formula>
C28H25N9O5S

>  <Molecular Weight>
599.626000

>  <IUPAC Name>
N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(2H-tetrazol-5-yl)pyridin-4-yl]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC(C)C1=CN=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=CC(=NC=C3)C4=NNN=N4)OCC#C)OC5=CC=CC=C5OC

>  <Isomeric SMILES>
CC(C)C1=CN=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=CC(=NC=C3)C4=NNN=N4)OCC#C)OC5=CC=CC=C5OC

>  <InChI Std. ID>
InChI=1S/C28H25N9O5S/c1-5-14-41-28-24(42-22-9-7-6-8-21(22)40-4)27(35-43(38,39)23-11-10-19(16-30-23)17(2)3)31-25(32-28)18-12-13-29-20(15-18)26-33-36-37-34-26/h1,6-13,15-17H,14H2,2-4H3,(H,31,32,35)(H,33,34,36,37)

>  <InChI Key>
BEGQGXHBEYDHFL-UHFFFAOYSA-N

