
 CHEMBL1949688

 57 59  0  0  0  0  0  0  0  0999 V2000
   10.9810    6.4841   -4.1791 C   0  0  0  0  0
   10.3788    5.1005   -4.3878 C   0  0  0  0  0
   11.4379    4.0164   -4.2313 C   0  0  0  0  0
    9.3869    4.8805   -3.3698 O   0  0  0  0  0
    8.1022    5.2103   -3.6739 C   0  0  0  0  0
    7.7421    5.6158   -4.7731 O   0  0  0  0  0
    7.2547    5.0317   -2.5942 N   0  0  0  0  0
    5.8167    5.1446   -2.7676 C   0  0  0  0  0
    5.1345    5.9564   -1.6607 C   0  0  0  0  0
    5.9445    6.0264   -0.3556 C   0  0  0  0  0
    6.7425    4.7341   -0.1774 C   0  0  0  0  0
    7.7494    4.5536   -1.3080 C   0  0  0  0  0
    6.8047    7.1681   -0.4887 O   0  0  0  0  0
    7.1570    7.7980    0.6823 C   0  0  0  0  0
    7.1450    7.1224    1.8381 N   0  0  0  0  0
    7.6123    7.8045    2.8897 C   0  0  0  0  0
    8.0773    9.0642    2.8777 N   0  0  0  0  0
    8.0469    9.7085    1.6988 C   0  0  0  0  0
    7.5919    9.0950    0.5521 C   0  0  0  0  0
    8.5238   11.0319    1.5972 N   0  0  0  0  0
    9.4174   11.7003    2.4639 C   0  0  0  0  0
    9.3153   13.0625    2.8357 C   0  0  0  0  0
   10.2420   13.7050    3.6198 N   0  0  0  0  0
   11.2849   12.9621    4.0528 C   0  0  0  0  0
   11.4678   11.6208    3.7844 C   0  0  0  0  0
   10.5169   10.9924    2.9856 C   0  0  0  0  0
   12.5062   13.8388    5.0041 S   0  0  0  0  0
   12.4960   13.2605    6.3347 O   0  0  0  0  0
   13.7194   13.8562    4.2048 O   0  0  0  0  0
   11.9110   15.5038    5.1248 C   0  0  0  0  0
    8.1196   13.8144    2.3800 N   0  0  0  0  0
    7.7036   14.7169    3.1215 O   0  0  0  0  0
    7.6095   13.5042    1.2891 O   0  0  0  0  0
   10.2181    7.2588   -4.3094 H   0  0  0  0  0
   11.7955    6.6761   -4.8837 H   0  0  0  0  0
   11.3654    6.5928   -3.1583 H   0  0  0  0  0
    9.9473    5.0202   -5.3923 H   0  0  0  0  0
   11.8796    4.0367   -3.2288 H   0  0  0  0  0
   12.2369    4.1314   -4.9702 H   0  0  0  0  0
   10.9880    3.0254   -4.3563 H   0  0  0  0  0
    5.4232    4.1207   -2.7684 H   0  0  0  0  0
    5.5673    5.5732   -3.7442 H   0  0  0  0  0
    4.9429    6.9722   -2.0292 H   0  0  0  0  0
    4.1542    5.5048   -1.4653 H   0  0  0  0  0
    5.2383    6.1732    0.4719 H   0  0  0  0  0
    7.2807    4.7184    0.7759 H   0  0  0  0  0
    6.0490    3.8839   -0.1602 H   0  0  0  0  0
    8.6743    5.0912   -1.0675 H   0  0  0  0  0
    8.0093    3.4939   -1.4164 H   0  0  0  0  0
    7.6226    7.2895    3.8445 H   0  0  0  0  0
    7.6003    9.5870   -0.4106 H   0  0  0  0  0
    7.8459   11.6350    1.1258 H   0  0  0  0  0
   12.3290   11.0794    4.1639 H   0  0  0  0  0
   10.6539    9.9394    2.7428 H   0  0  0  0  0
   11.8303   15.9318    4.1236 H   0  0  0  0  0
   12.6347   16.0764    5.7096 H   0  0  0  0  0
   10.9454   15.5054    5.6337 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 12 48  1  0  0  0
 12 49  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 31  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 53  1  0  0  0
 26 54  1  0  0  0
 27 30  1  0  0  0
 27 29  2  0  0  0
 27 28  2  0  0  0
 30 55  1  0  0  0
 30 56  1  0  0  0
 30 57  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
M  CHG  2  31   1  33  -1
M  END

>  <Chemical Name>
CHEMBL1949688

>  <PubChem CID>
57393406

>  <Formula>
C19H24N6O7S

>  <Molecular Weight>
480.496000

>  <IUPAC Name>
propan-2-yl 4-[6-[(6-methylsulfonyl-2-nitropyridin-3-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)OC(=O)N1CCC(CC1)OC2=NC=NC(=C2)NC3=C(N=C(C=C3)S(=O)(=O)C)[N+](=O)[O-]

>  <Isomeric SMILES>
CC(C)OC(=O)N1CCC(CC1)OC2=NC=NC(=C2)NC3=C(N=C(C=C3)S(=O)(=O)C)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C19H24N6O7S/c1-12(2)31-19(26)24-8-6-13(7-9-24)32-16-10-15(20-11-21-16)22-14-4-5-17(33(3,29)30)23-18(14)25(27)28/h4-5,10-13H,6-9H2,1-3H3,(H,20,21,22)

>  <InChI Key>
PVCFBCABNZROKN-UHFFFAOYSA-N

