
 CHEMBL594553

 50 51  0  0  0  0  0  0  0  0999 V2000
    0.9417    1.7592   -0.2364 C   0  0  0  0  0
    2.2310    0.9863   -0.1267 C   0  0  0  0  0
    3.4321    1.6474   -0.4593 C   0  0  0  0  0
    4.6725    1.0184   -0.3292 C   0  0  0  0  0
    4.7049   -0.3062    0.0856 C   0  0  0  0  0
    3.5248   -0.9962    0.3972 C   0  0  0  0  0
    2.2696   -0.3500    0.3365 C   0  0  0  0  0
    1.0101   -1.0730    0.7449 C   0  0  0  0  0
    3.6503   -2.7226    0.8712 S   0  0  0  0  0
    3.2815   -2.7977    2.2687 O   0  0  0  0  0
    2.9595   -3.4902   -0.1423 O   0  0  0  0  0
    5.2857   -3.0700    0.7391 N   0  0  0  0  0
    6.0676   -3.5054    1.9134 C   0  0  0  0  0
    6.2450   -5.0256    1.8673 C   0  0  0  0  0
    6.8609   -5.4392    0.6339 O   0  0  0  0  0
    6.0548   -5.0539   -0.4942 C   0  0  0  0  0
    5.8555   -3.5351   -0.5450 C   0  0  0  0  0
    5.8332    1.7633   -0.6355 N   0  0  0  0  0
    7.1435    1.4180   -0.3312 C   0  0  0  0  0
    7.4800    0.3997    0.2694 O   0  0  0  0  0
    8.2032    2.4279   -0.8250 C   0  0  0  0  0
    7.9179    3.8351   -0.2799 C   0  0  0  0  0
    9.5917    1.9874   -0.3210 C   0  0  0  0  0
    8.2170    2.4412   -2.3595 C   0  0  0  0  0
    0.1958    1.1913   -0.8012 H   0  0  0  0  0
    1.0846    2.7075   -0.7657 H   0  0  0  0  0
    0.5556    1.9884    0.7621 H   0  0  0  0  0
    3.3861    2.6818   -0.7943 H   0  0  0  0  0
    5.6534   -0.8199    0.1610 H   0  0  0  0  0
    0.1489   -0.4055    0.8341 H   0  0  0  0  0
    1.1268   -1.5268    1.7333 H   0  0  0  0  0
    0.7577   -1.8436    0.0113 H   0  0  0  0  0
    5.6101   -3.1944    2.8558 H   0  0  0  0  0
    7.0458   -3.0122    1.8596 H   0  0  0  0  0
    6.8969   -5.3478    2.6852 H   0  0  0  0  0
    5.2849   -5.5430    1.9761 H   0  0  0  0  0
    6.5732   -5.3894   -1.3980 H   0  0  0  0  0
    5.0959   -5.5814   -0.4404 H   0  0  0  0  0
    6.8231   -3.0359   -0.6791 H   0  0  0  0  0
    5.2278   -3.2510   -1.3948 H   0  0  0  0  0
    5.6735    2.6801   -1.0302 H   0  0  0  0  0
    7.0006    4.2628   -0.6974 H   0  0  0  0  0
    8.7333    4.5254   -0.5241 H   0  0  0  0  0
    7.8044    3.8178    0.8100 H   0  0  0  0  0
    9.8562    0.9922   -0.6973 H   0  0  0  0  0
    9.6168    1.9398    0.7744 H   0  0  0  0  0
   10.3738    2.6836   -0.6430 H   0  0  0  0  0
    8.3827    1.4332   -2.7580 H   0  0  0  0  0
    9.0134    3.0889   -2.7425 H   0  0  0  0  0
    7.2686    2.8011   -2.7723 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4 18  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  8 30  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 23 45  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 24 48  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL594553

>  <PubChem CID>
46227715

>  <Formula>
C17H26N2O4S

>  <Molecular Weight>
354.465000

>  <IUPAC Name>
N-(3,4-dimethyl-5-morpholin-4-ylsulfonylphenyl)-2,2-dimethylpropanamide

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=CC(=C1C)S(=O)(=O)N2CCOCC2)NC(=O)C(C)(C)C

>  <Isomeric SMILES>
CC1=CC(=CC(=C1C)S(=O)(=O)N2CCOCC2)NC(=O)C(C)(C)C

>  <InChI Std. ID>
InChI=1S/C17H26N2O4S/c1-12-10-14(18-16(20)17(3,4)5)11-15(13(12)2)24(21,22)19-6-8-23-9-7-19/h10-11H,6-9H2,1-5H3,(H,18,20)

>  <InChI Key>
IALHRRNWTXYGFJ-UHFFFAOYSA-N

