
 CHEMBL3633716

 47 48  0  0  0  0  0  0  0  0999 V2000
    2.3994    0.7011    3.3861 C   0  0  0  0  0
    2.1999    0.5570    1.8727 C   0  0  0  0  0
    0.7783    0.2489    1.4250 C   0  0  0  0  0
    0.5370    0.0206    0.0563 C   0  0  0  0  0
   -0.7451   -0.2723   -0.4121 C   0  0  0  0  0
   -1.8089   -0.3545    0.4807 C   0  0  0  0  0
   -1.5905   -0.1411    1.8390 C   0  0  0  0  0
   -0.3086    0.1611    2.3079 C   0  0  0  0  0
    2.6749    1.7598    1.1947 N   0  0  0  0  0
    4.0156    1.9900    0.9935 C   0  0  0  0  0
    4.8845    1.2172    1.4037 O   0  0  0  0  0
    4.3710    3.2937    0.2611 C   0  0  0  0  0
    4.0188    4.5233    1.1091 C   0  0  0  0  0
    4.7591    4.5853    2.3313 O   0  0  0  0  0
    5.7968    3.2235   -0.0366 N   0  0  0  0  0
    6.3918    3.9159   -1.0589 C   0  0  0  0  0
    5.7809    4.6925   -1.7857 O   0  0  0  0  0
    7.8498    3.6710   -1.2392 C   0  0  0  0  0
    8.4311    2.4448   -0.8736 C   0  0  0  0  0
    9.8007    2.2382   -1.0423 C   0  0  0  0  0
   10.5822    3.2564   -1.5948 C   0  0  0  0  0
   10.0066    4.4678   -1.9824 C   0  0  0  0  0
    8.6383    4.6754   -1.8083 C   0  0  0  0  0
   10.4846    1.0985   -0.7180 O   0  0  0  0  0
    9.7366    0.0444   -0.1220 C   0  0  0  0  0
    3.4523    0.8774    3.6317 H   0  0  0  0  0
    2.0891   -0.2061    3.9155 H   0  0  0  0  0
    1.8315    1.5486    3.7870 H   0  0  0  0  0
    2.8284   -0.2828    1.5461 H   0  0  0  0  0
    1.3580    0.0663   -0.6577 H   0  0  0  0  0
   -0.9107   -0.4427   -1.4728 H   0  0  0  0  0
   -2.8066   -0.5901    0.1199 H   0  0  0  0  0
   -2.4195   -0.2140    2.5388 H   0  0  0  0  0
   -0.1846    0.3160    3.3765 H   0  0  0  0  0
    1.9797    2.4122    0.8538 H   0  0  0  0  0
    3.8197    3.3229   -0.6869 H   0  0  0  0  0
    2.9539    4.5410    1.3615 H   0  0  0  0  0
    4.2431    5.4406    0.5550 H   0  0  0  0  0
    4.5962    3.7702    2.8372 H   0  0  0  0  0
    6.3596    2.7248    0.6438 H   0  0  0  0  0
    7.8011    1.6534   -0.4847 H   0  0  0  0  0
   11.6495    3.0991   -1.7313 H   0  0  0  0  0
   10.6255    5.2479   -2.4197 H   0  0  0  0  0
    8.1901    5.6196   -2.1111 H   0  0  0  0  0
   10.4276   -0.7764    0.0946 H   0  0  0  0  0
    8.9745   -0.3357   -0.8105 H   0  0  0  0  0
    9.2901    0.3623    0.8263 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  9  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 15  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 22 23  2  0  0  0
 22 43  1  0  0  0
 23 44  1  0  0  0
 24 25  1  0  0  0
 25 45  1  0  0  0
 25 46  1  0  0  0
 25 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3633716

>  <PubChem CID>
122195501

>  <Formula>
C19H22N2O4

>  <Molecular Weight>
342.395000

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

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C19H22N2O4/c1-13(14-7-4-3-5-8-14)20-19(24)17(12-22)21-18(23)15-9-6-10-16(11-15)25-2/h3-11,13,17,22H,12H2,1-2H3,(H,20,24)(H,21,23)/t13-,17-/m0/s1

>  <InChI Key>
IBTWDUFUXMFFOP-GUYCJALGSA-N

