
 CHEMBL3633714

 46 47  0  0  0  0  0  0  0  0999 V2000
    3.0921    1.8146    4.1209 C   0  0  0  0  0
    3.1368    1.1008    2.7703 C   0  0  0  0  0
    1.9394    0.1781    2.6049 C   0  0  0  0  0
    0.7113    0.6127    2.0830 C   0  0  0  0  0
   -0.3669   -0.2698    1.9672 C   0  0  0  0  0
   -0.2397   -1.5929    2.3843 C   0  0  0  0  0
    0.9664   -2.0377    2.9179 C   0  0  0  0  0
    2.0466   -1.1597    3.0272 C   0  0  0  0  0
    3.2527    2.0600    1.6840 N   0  0  0  0  0
    4.4776    2.4754    1.2130 C   0  0  0  0  0
    5.5476    2.0844    1.6781 O   0  0  0  0  0
    4.4282    3.5593    0.1186 C   0  0  0  0  0
    3.3936    3.3007   -0.9736 C   0  0  0  0  0
    4.3621    4.8944    0.7081 N   0  0  0  0  0
    3.2323    5.4066    1.3066 C   0  0  0  0  0
    2.1974    4.7531    1.4102 O   0  0  0  0  0
    3.2969    6.8056    1.8414 C   0  0  0  0  0
    4.4802    7.5527    1.9249 C   0  0  0  0  0
    4.4736    8.8573    2.4378 C   0  0  0  0  0
    3.2741    9.4259    2.8634 C   0  0  0  0  0
    2.0888    8.6932    2.7825 C   0  0  0  0  0
    2.1003    7.3919    2.2771 C   0  0  0  0  0
    5.7016    9.4616    2.4657 O   0  0  0  0  0
    5.7711   10.7566    3.0518 C   0  0  0  0  0
    3.9852    2.4321    4.2657 H   0  0  0  0  0
    3.0417    1.0961    4.9467 H   0  0  0  0  0
    2.2194    2.4732    4.1960 H   0  0  0  0  0
    4.0410    0.4786    2.7468 H   0  0  0  0  0
    0.5760    1.6415    1.7595 H   0  0  0  0  0
   -1.3091    0.0789    1.5521 H   0  0  0  0  0
   -1.0805   -2.2756    2.2962 H   0  0  0  0  0
    1.0680   -3.0676    3.2501 H   0  0  0  0  0
    2.9804   -1.5272    3.4490 H   0  0  0  0  0
    2.4927    2.7266    1.5575 H   0  0  0  0  0
    5.4090    3.5180   -0.3744 H   0  0  0  0  0
    2.3645    3.3181   -0.6039 H   0  0  0  0  0
    3.5550    2.3165   -1.4266 H   0  0  0  0  0
    3.4697    4.0572   -1.7619 H   0  0  0  0  0
    5.2400    5.3844    0.7715 H   0  0  0  0  0
    5.4367    7.1514    1.6107 H   0  0  0  0  0
    3.2260   10.4341    3.2616 H   0  0  0  0  0
    1.1528    9.1367    3.1143 H   0  0  0  0  0
    1.1651    6.8374    2.2209 H   0  0  0  0  0
    6.8184   11.0740    3.0386 H   0  0  0  0  0
    5.4432   10.7373    4.0965 H   0  0  0  0  0
    5.1953   11.4832    2.4693 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  9  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 20  2  0  0  0
 19 23  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 24  1  0  0  0
 24 44  1  0  0  0
 24 45  1  0  0  0
 24 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3633714

>  <PubChem CID>
122195499

>  <Formula>
C19H22N2O3

>  <Molecular Weight>
326.396000

>  <IUPAC Name>
3-methoxy-N-[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]benzamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C1=CC=CC=C1)NC(=O)C(C)NC(=O)C2=CC(=CC=C2)OC

>  <Isomeric SMILES>
C[C@@H](C1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)C2=CC(=CC=C2)OC

>  <InChI Std. ID>
InChI=1S/C19H22N2O3/c1-13(15-8-5-4-6-9-15)20-18(22)14(2)21-19(23)16-10-7-11-17(12-16)24-3/h4-14H,1-3H3,(H,20,22)(H,21,23)/t13-,14-/m0/s1

>  <InChI Key>
AQVIMQFROIMLTH-KBPBESRZSA-N

