
 CHEMBL356972

 55 57  0  0  0  0  0  0  0  0999 V2000
    2.1718    1.5130   -1.4245 C   0  0  0  0  0
    2.1014    1.4100    0.1000 C   0  0  0  0  0
    2.3177   -0.0359    0.5478 C   0  0  0  0  0
    3.0410    2.4014    0.8191 C   0  0  0  0  0
    4.5153    2.2478    0.5305 C   0  0  0  0  0
    5.0908    2.8811   -0.5757 C   0  0  0  0  0
    6.4468    2.7115   -0.8662 C   0  0  0  0  0
    7.2719    1.9211   -0.0505 C   0  0  0  0  0
    6.6953    1.3154    1.0742 C   0  0  0  0  0
    5.3320    1.4661    1.3551 C   0  0  0  0  0
    8.7073    1.7935   -0.3588 C   0  0  0  0  0
    9.5006    2.9566   -0.2625 C   0  0  0  0  0
   10.8620    2.9444   -0.5683 C   0  0  0  0  0
   11.4680    1.7637   -0.9794 C   0  0  0  0  0
   10.7152    0.5936   -1.0808 C   0  0  0  0  0
    9.3441    0.6023   -0.7703 C   0  0  0  0  0
    8.4065   -0.9096   -0.9229 S   0  0  0  0  0
    8.1752   -1.3775    0.4295 O   0  0  0  0  0
    7.3312   -0.6662   -1.8587 O   0  0  0  0  0
    9.4971   -2.0301   -1.5568 N   0  0  0  0  0
    9.0818   -2.5444   -2.7858 C   0  0  0  0  0
    8.3779   -3.6707   -2.7037 N   0  0  0  0  0
    7.9400   -4.1672   -3.8708 C   0  0  0  0  0
    8.2180   -3.5729   -5.0792 C   0  0  0  0  0
    8.9892   -2.4328   -5.0209 C   0  0  0  0  0
    9.4407   -1.8837   -3.8836 N   0  0  0  0  0
    9.3026   -1.8615   -6.2410 O   0  0  0  0  0
   10.1650   -0.7335   -6.1322 C   0  0  0  0  0
    7.1800   -5.2907   -3.7122 O   0  0  0  0  0
    7.1031   -6.1641   -4.8299 C   0  0  0  0  0
    2.0264    2.5472   -1.7536 H   0  0  0  0  0
    1.3868    0.9046   -1.8867 H   0  0  0  0  0
    3.1312    1.1572   -1.8135 H   0  0  0  0  0
    1.0785    1.6852    0.3911 H   0  0  0  0  0
    3.3044   -0.4098    0.2573 H   0  0  0  0  0
    1.5688   -0.6942    0.0940 H   0  0  0  0  0
    2.2219   -0.1242    1.6350 H   0  0  0  0  0
    2.8822    2.3241    1.9033 H   0  0  0  0  0
    2.7423    3.4271    0.5628 H   0  0  0  0  0
    4.4843    3.5016   -1.2311 H   0  0  0  0  0
    6.8584    3.2018   -1.7461 H   0  0  0  0  0
    7.3008    0.7092    1.7456 H   0  0  0  0  0
    4.9141    0.9604    2.2229 H   0  0  0  0  0
    9.0461    3.8941    0.0576 H   0  0  0  0  0
   11.4433    3.8596   -0.4872 H   0  0  0  0  0
   12.5275    1.7532   -1.2228 H   0  0  0  0  0
   11.2173   -0.3124   -1.4079 H   0  0  0  0  0
    9.5309   -2.7967   -0.8871 H   0  0  0  0  0
    7.8641   -3.9443   -6.0286 H   0  0  0  0  0
   10.3821   -0.3827   -7.1460 H   0  0  0  0  0
   11.1181   -1.0058   -5.6652 H   0  0  0  0  0
    9.6792    0.0849   -5.5907 H   0  0  0  0  0
    6.6006   -7.0798   -4.5031 H   0  0  0  0  0
    8.1007   -6.4393   -5.1886 H   0  0  0  0  0
    6.5020   -5.7272   -5.6335 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 15 16  2  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 17 20  1  0  0  0
 17 19  2  0  0  0
 17 18  2  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 29  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
 27 28  1  0  0  0
 28 50  1  0  0  0
 28 51  1  0  0  0
 28 52  1  0  0  0
 29 30  1  0  0  0
 30 53  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL356972

>  <PubChem CID>
10526510

>  <Formula>
C22H25N3O4S

>  <Molecular Weight>
427.519000

>  <IUPAC Name>
N-(4,6-dimethoxypyrimidin-2-yl)-2-[4-(2-methylpropyl)phenyl]benzenesulfonamide

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CC1=CC=C(C=C1)C2=CC=CC=C2S(=O)(=O)NC3=NC(=CC(=N3)OC)OC

>  <Isomeric SMILES>
CC(C)CC1=CC=C(C=C1)C2=CC=CC=C2S(=O)(=O)NC3=NC(=CC(=N3)OC)OC

>  <InChI Std. ID>
InChI=1S/C22H25N3O4S/c1-15(2)13-16-9-11-17(12-10-16)18-7-5-6-8-19(18)30(26,27)25-22-23-20(28-3)14-21(24-22)29-4/h5-12,14-15H,13H2,1-4H3,(H,23,24,25)

>  <InChI Key>
DMDOZLAWJSQBRQ-UHFFFAOYSA-N

