
 CHEMBL33589

 52 54  0  0  0  0  0  0  0  0999 V2000
    0.9617    1.1821    0.7954 C   0  0  0  0  0
    1.6411    2.1556   -0.1606 C   0  0  0  0  0
    0.6196    3.1159   -0.7600 C   0  0  0  0  0
    2.6194    2.9683    0.5165 O   0  0  0  0  0
    3.8328    2.3893    0.7310 C   0  0  0  0  0
    4.0728    1.1903    0.6312 O   0  0  0  0  0
    4.8808    3.4445    1.0835 C   0  0  0  0  0
    4.7875    3.8369    2.5628 C   0  0  0  0  0
    5.7433    4.9566    2.9289 C   0  0  0  0  0
    5.4088    6.2930    2.6570 C   0  0  0  0  0
    6.3098    7.3233    2.9396 C   0  0  0  0  0
    7.5530    7.0116    3.5000 C   0  0  0  0  0
    7.9033    5.6866    3.7800 C   0  0  0  0  0
    6.9962    4.6644    3.4924 C   0  0  0  0  0
    8.4995    8.0850    3.8030 N   0  0  0  0  0
    9.3250    7.8817    4.7054 O   0  0  0  0  0
    8.4122    9.1322    3.1463 O   0  0  0  0  0
    6.1932    2.8733    0.7552 N   0  0  0  0  0
    7.0362    3.4686   -0.1581 C   0  0  0  0  0
    6.7743    4.5269   -0.7149 O   0  0  0  0  0
    8.3197    2.7493   -0.4090 C   0  0  0  0  0
    8.9778    2.2008    0.7068 C   0  0  0  0  0
   10.2054    1.5680    0.5603 C   0  0  0  0  0
   10.7934    1.4903   -0.6991 C   0  0  0  0  0
   10.1624    2.0336   -1.8295 C   0  0  0  0  0
   10.7898    1.9459   -3.0842 C   0  0  0  0  0
   10.1875    2.4674   -4.2268 C   0  0  0  0  0
    8.9446    3.0765   -4.1323 C   0  0  0  0  0
    8.3092    3.1746   -2.8916 C   0  0  0  0  0
    8.9011    2.6710   -1.7063 C   0  0  0  0  0
    1.6779    0.4658    1.2091 H   0  0  0  0  0
    0.1774    0.6152    0.2825 H   0  0  0  0  0
    0.5158    1.7095    1.6449 H   0  0  0  0  0
    2.1245    1.6093   -0.9804 H   0  0  0  0  0
    0.0984    3.6742    0.0259 H   0  0  0  0  0
   -0.1228    2.5832   -1.3617 H   0  0  0  0  0
    1.1174    3.8579   -1.3940 H   0  0  0  0  0
    4.7017    4.3144    0.4408 H   0  0  0  0  0
    4.9844    2.9663    3.2027 H   0  0  0  0  0
    3.7657    4.1546    2.8087 H   0  0  0  0  0
    4.4483    6.5407    2.2085 H   0  0  0  0  0
    6.0355    8.3520    2.7155 H   0  0  0  0  0
    8.8738    5.4398    4.2051 H   0  0  0  0  0
    7.2793    3.6341    3.6965 H   0  0  0  0  0
    6.3357    1.8945    0.9844 H   0  0  0  0  0
    8.5529    2.2911    1.7030 H   0  0  0  0  0
   10.7146    1.1511    1.4251 H   0  0  0  0  0
   11.7619    1.0028   -0.7923 H   0  0  0  0  0
   11.7636    1.4707   -3.1804 H   0  0  0  0  0
   10.6898    2.3969   -5.1880 H   0  0  0  0  0
    8.4659    3.4834   -5.0191 H   0  0  0  0  0
    7.3362    3.6611   -2.8635 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 18  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 43  1  0  0  0
 14 44  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 30  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 49  1  0  0  0
 27 28  2  0  0  0
 27 50  1  0  0  0
 28 29  1  0  0  0
 28 51  1  0  0  0
 29 30  2  0  0  0
 29 52  1  0  0  0
M  CHG  2  15   1  17  -1
M  END

>  <Chemical Name>
CHEMBL33589

>  <PubChem CID>
44281791

>  <Formula>
C23H22N2O5

>  <Molecular Weight>
406.438000

>  <IUPAC Name>
propan-2-yl (2S)-2-(naphthalene-1-carbonylamino)-3-(4-nitrophenyl)propanoate

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)OC(=O)C(CC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C2=CC=CC3=CC=CC=C32

>  <Isomeric SMILES>
CC(C)OC(=O)[C@H](CC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C2=CC=CC3=CC=CC=C32

>  <InChI Std. ID>
InChI=1S/C23H22N2O5/c1-15(2)30-23(27)21(14-16-10-12-18(13-11-16)25(28)29)24-22(26)20-9-5-7-17-6-3-4-8-19(17)20/h3-13,15,21H,14H2,1-2H3,(H,24,26)/t21-/m0/s1

>  <InChI Key>
BRRSSHDHRPOLFQ-NRFANRHFSA-N

