
 CHEMBL3115074

 57 59  0  0  0  0  0  0  0  0999 V2000
    6.1710    0.4568    2.9106 C   0  0  0  0  0
    4.7485    0.8925    2.5465 C   0  0  0  0  0
    3.8475    1.1595    3.7411 C   0  0  0  0  0
    2.4731    0.8852    3.6277 C   0  0  0  0  0
    1.5967    1.1566    4.6813 C   0  0  0  0  0
    2.0788    1.7252    5.8633 C   0  0  0  0  0
    3.4431    2.0049    5.9899 C   0  0  0  0  0
    4.3190    1.7282    4.9345 C   0  0  0  0  0
    1.1117    2.0258    6.9446 C   0  0  0  0  0
   -0.0394    1.6360    7.0035 O   0  0  0  0  0
    1.6210    2.8490    7.8789 O   0  0  0  0  0
    4.7591    2.0648    1.6929 N   0  0  0  0  0
    5.0718    2.0004    0.3522 C   0  0  0  0  0
    5.3103    0.9469   -0.2280 O   0  0  0  0  0
    4.9843    3.3637   -0.3626 C   0  0  0  0  0
    5.4676    3.2903   -1.8199 C   0  0  0  0  0
    5.2976    4.6313   -2.5305 C   0  0  0  0  0
    5.8543    5.7866   -1.7043 C   0  0  0  0  0
    5.3357    5.7379   -0.2640 C   0  0  0  0  0
    5.6225    4.4643    0.4294 N   0  0  0  0  0
    7.0749    4.2418    0.6489 C   0  0  0  0  0
    7.7730    5.3545    1.4555 C   0  0  0  0  0
    9.1555    5.0174    1.6286 O   0  0  0  0  0
    9.9776    6.0916    1.8550 C   0  0  0  0  0
    9.5830    7.2819    2.4717 C   0  0  0  0  0
   10.4923    8.3327    2.6158 C   0  0  0  0  0
   11.8023    8.1904    2.1624 C   0  0  0  0  0
   12.2088    6.9917    1.5785 C   0  0  0  0  0
   11.2993    5.9422    1.4326 C   0  0  0  0  0
    6.7275    0.1611    2.0143 H   0  0  0  0  0
    6.1570   -0.4002    3.5923 H   0  0  0  0  0
    6.7399    1.2647    3.3830 H   0  0  0  0  0
    4.3114    0.0662    1.9696 H   0  0  0  0  0
    2.0746    0.4636    2.7059 H   0  0  0  0  0
    0.5367    0.9364    4.5693 H   0  0  0  0  0
    3.8353    2.4426    6.9047 H   0  0  0  0  0
    5.3712    1.9728    5.0598 H   0  0  0  0  0
    0.8699    2.9998    8.4903 H   0  0  0  0  0
    4.7407    2.9909    2.1078 H   0  0  0  0  0
    3.9038    3.5720   -0.3879 H   0  0  0  0  0
    4.8991    2.5263   -2.3650 H   0  0  0  0  0
    6.5164    2.9736   -1.8658 H   0  0  0  0  0
    5.7847    4.6011   -3.5113 H   0  0  0  0  0
    4.2297    4.8065   -2.7121 H   0  0  0  0  0
    6.9501    5.7582   -1.7185 H   0  0  0  0  0
    5.5638    6.7371   -2.1661 H   0  0  0  0  0
    5.7175    6.5927    0.3031 H   0  0  0  0  0
    4.2477    5.8892   -0.2738 H   0  0  0  0  0
    7.6203    4.1072   -0.2923 H   0  0  0  0  0
    7.2247    3.3068    1.2027 H   0  0  0  0  0
    7.3004    5.4526    2.4397 H   0  0  0  0  0
    7.6947    6.2986    0.9065 H   0  0  0  0  0
    8.5749    7.4164    2.8504 H   0  0  0  0  0
   10.1768    9.2622    3.0825 H   0  0  0  0  0
   12.5072    9.0106    2.2697 H   0  0  0  0  0
   13.2322    6.8746    1.2322 H   0  0  0  0  0
   11.6179    5.0115    0.9707 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8 37  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 27  2  0  0  0
 26 54  1  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 28 29  2  0  0  0
 28 56  1  0  0  0
 29 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3115074

>  <PubChem CID>
72695027

>  <Formula>
C23H28N2O4

>  <Molecular Weight>
396.487000

>  <IUPAC Name>
4-[(1S)-1-[[(2R)-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoic acid

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)C(=O)O)NC(=O)C2CCCCN2CCOC3=CC=CC=C3

>  <Isomeric SMILES>
C[C@@H](C1=CC=C(C=C1)C(=O)O)NC(=O)[C@H]2CCCCN2CCOC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C23H28N2O4/c1-17(18-10-12-19(13-11-18)23(27)28)24-22(26)21-9-5-6-14-25(21)15-16-29-20-7-3-2-4-8-20/h2-4,7-8,10-13,17,21H,5-6,9,14-16H2,1H3,(H,24,26)(H,27,28)/t17-,21+/m0/s1

>  <InChI Key>
ADSVKUMNMQPBKC-LAUBAEHRSA-N

