
 CHEMBL32413

 44 45  0  0  0  0  0  0  0  0999 V2000
    2.5733   -1.1123    0.5272 C   0  0  0  0  0
    2.8481   -0.1695   -0.6305 C   0  0  0  0  0
    3.3404    1.0958   -0.1628 O   0  0  0  0  0
    4.6620    1.1360    0.1667 C   0  0  0  0  0
    5.4273    0.1769    0.1193 O   0  0  0  0  0
    5.0797    2.5484    0.6000 C   0  0  0  0  0
    4.3115    2.9815    1.8569 C   0  0  0  0  0
    4.5844    4.4401    2.2424 C   0  0  0  0  0
    3.7719    4.9003    3.4301 C   0  0  0  0  0
    4.4053    5.2230    4.6384 C   0  0  0  0  0
    3.6630    5.6824    5.7276 C   0  0  0  0  0
    2.2810    5.8212    5.6214 C   0  0  0  0  0
    1.6402    5.5019    4.4260 C   0  0  0  0  0
    2.3814    5.0463    3.3344 C   0  0  0  0  0
    6.5260    2.5190    0.8328 N   0  0  0  0  0
    7.3508    3.5726    0.5205 C   0  0  0  0  0
    6.9383    4.6388    0.0793 O   0  0  0  0  0
    8.7993    3.3828    0.7979 C   0  0  0  0  0
    9.5544    4.5039    1.1643 C   0  0  0  0  0
   10.9147    4.3716    1.4459 C   0  0  0  0  0
   11.5265    3.1220    1.3520 C   0  0  0  0  0
   10.7824    2.0048    0.9709 C   0  0  0  0  0
    9.4197    2.1317    0.6907 C   0  0  0  0  0
    2.1185   -2.0405    0.1690 H   0  0  0  0  0
    1.9016   -0.6460    1.2551 H   0  0  0  0  0
    3.4948   -1.3653    1.0610 H   0  0  0  0  0
    1.9131    0.0330   -1.1629 H   0  0  0  0  0
    3.5420   -0.6112   -1.3545 H   0  0  0  0  0
    4.8741    3.2252   -0.2379 H   0  0  0  0  0
    4.5666    2.3229    2.6975 H   0  0  0  0  0
    3.2360    2.8487    1.6858 H   0  0  0  0  0
    4.3683    5.1050    1.3966 H   0  0  0  0  0
    5.6478    4.5685    2.4744 H   0  0  0  0  0
    5.4848    5.1305    4.7361 H   0  0  0  0  0
    4.1654    5.9393    6.6564 H   0  0  0  0  0
    1.7042    6.1842    6.4677 H   0  0  0  0  0
    0.5631    5.6153    4.3402 H   0  0  0  0  0
    1.8680    4.8175    2.4036 H   0  0  0  0  0
    6.9082    1.6576    1.2071 H   0  0  0  0  0
    9.0813    5.4813    1.2357 H   0  0  0  0  0
   11.4963    5.2435    1.7347 H   0  0  0  0  0
   12.5877    3.0204    1.5671 H   0  0  0  0  0
   11.2672    1.0353    0.8833 H   0  0  0  0  0
    8.8674    1.2545    0.3650 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 15  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 12  2  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  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 40  1  0  0  0
 20 21  2  0  0  0
 20 41  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
M  END

>  <Chemical Name>
CHEMBL32413

>  <PubChem CID>
9818195

>  <Formula>
C19H21NO3

>  <Molecular Weight>
311.381000

>  <IUPAC Name>
ethyl (2S)-2-benzamido-4-phenylbutanoate

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCOC(=O)C(CCC1=CC=CC=C1)NC(=O)C2=CC=CC=C2

>  <Isomeric SMILES>
CCOC(=O)[C@H](CCC1=CC=CC=C1)NC(=O)C2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C19H21NO3/c1-2-23-19(22)17(14-13-15-9-5-3-6-10-15)20-18(21)16-11-7-4-8-12-16/h3-12,17H,2,13-14H2,1H3,(H,20,21)/t17-/m0/s1

>  <InChI Key>
BBGVYTQLRUAOLT-KRWDZBQOSA-N

