
 SMR000062656

 50 51  0  0  0  0  0  0  0  0999 V2000
    2.6843   -3.2061    5.6715 C   0  0  0  0  0
    3.7699   -2.3220    5.0745 C   0  0  0  0  0
    4.6860   -3.1188    4.1389 C   0  0  0  0  0
    5.7887   -2.2872    3.5184 C   0  0  0  0  0
    6.7329   -1.7210    4.2860 C   0  0  0  0  0
    7.7884   -0.9332    3.6348 C   0  0  0  0  0
    8.6530   -0.3607    4.2872 O   0  0  0  0  0
    7.7160   -0.8871    2.2799 N   0  0  0  0  0
    6.7172   -1.5026    1.5981 C   0  0  0  0  0
    5.7608   -2.1783    2.1429 N   0  0  0  0  0
    6.8282   -1.2288   -0.1119 S   0  0  0  0  0
    6.2114   -2.8251   -0.7274 C   0  0  0  0  0
    7.1043   -3.9916   -0.3218 C   0  0  0  0  0
    8.3194   -3.8058   -0.1738 O   0  0  0  0  0
    6.5597   -5.2752   -0.2139 N   0  0  0  0  0
    7.5081   -6.3575    0.0829 C   0  0  0  0  0
    7.7355   -6.5680    1.5618 C   0  0  0  0  0
    8.7924   -5.9109    2.2102 C   0  0  0  0  0
    9.0326   -6.1117    3.5692 C   0  0  0  0  0
    8.2144   -6.9690    4.2999 C   0  0  0  0  0
    7.1537   -7.6206    3.6724 C   0  0  0  0  0
    6.9133   -7.4209    2.3105 C   0  0  0  0  0
    5.1437   -5.6807   -0.3708 C   0  0  0  0  0
    4.2063   -5.1423    0.7089 C   0  0  0  0  0
    4.6136   -5.4608   -1.7875 C   0  0  0  0  0
    2.0642   -2.6298    6.3658 H   0  0  0  0  0
    3.1204   -4.0443    6.2243 H   0  0  0  0  0
    2.0334   -3.6105    4.8900 H   0  0  0  0  0
    4.3484   -1.8800    5.8940 H   0  0  0  0  0
    3.3014   -1.4951    4.5277 H   0  0  0  0  0
    4.0735   -3.5665    3.3469 H   0  0  0  0  0
    5.1392   -3.9573    4.6834 H   0  0  0  0  0
    6.7682   -1.8047    5.3635 H   0  0  0  0  0
    8.4197   -0.3719    1.7758 H   0  0  0  0  0
    6.2167   -2.7782   -1.8210 H   0  0  0  0  0
    5.1850   -2.9294   -0.3997 H   0  0  0  0  0
    8.4692   -6.1510   -0.4052 H   0  0  0  0  0
    7.1595   -7.2884   -0.3820 H   0  0  0  0  0
    9.4415   -5.2381    1.6512 H   0  0  0  0  0
    9.8612   -5.6002    4.0523 H   0  0  0  0  0
    8.4057   -7.1300    5.3573 H   0  0  0  0  0
    6.5165   -8.2897    4.2445 H   0  0  0  0  0
    6.0856   -7.9431    1.8383 H   0  0  0  0  0
    5.1209   -6.7694   -0.2299 H   0  0  0  0  0
    3.9415   -4.0931    0.5779 H   0  0  0  0  0
    4.6492   -5.2599    1.7022 H   0  0  0  0  0
    3.2628   -5.6997    0.6965 H   0  0  0  0  0
    4.5735   -4.4080   -2.0714 H   0  0  0  0  0
    3.6000   -5.8645   -1.8858 H   0  0  0  0  0
    5.2495   -5.9764   -2.5159 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4 10  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 23  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 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 23 44  1  0  0  0
 24 45  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 25 48  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
M  END

>  <Chemical Name>
SMR000062656

>  <PubChem CID>
135415543

>  <Formula>
C19H25N3O2S

>  <Molecular Weight>
359.488000

>  <IUPAC Name>
N-benzyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-propan-2-ylacetamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCC1=CC(=O)NC(=N1)SCC(=O)N(CC2=CC=CC=C2)C(C)C

>  <Isomeric SMILES>
CCCC1=CC(=O)NC(=N1)SCC(=O)N(CC2=CC=CC=C2)C(C)C

>  <InChI Std. ID>
InChI=1S/C19H25N3O2S/c1-4-8-16-11-17(23)21-19(20-16)25-13-18(24)22(14(2)3)12-15-9-6-5-7-10-15/h5-7,9-11,14H,4,8,12-13H2,1-3H3,(H,20,21,23)

>  <InChI Key>
ABMIXYHMUMERIL-UHFFFAOYSA-N

