
 CHEMBL3115074

 59 60  0  0  0  0  0  0  0  0999 V2000
    4.1618    1.6498    4.0357 C   0  0  0  0  0
    4.2719    1.4832    2.5143 C   0  0  0  0  0
    3.0247    0.8026    1.9746 C   0  0  0  0  0
    1.7683    1.4208    2.1122 C   0  0  0  0  0
    0.6128    0.7967    1.6387 C   0  0  0  0  0
    0.6875   -0.4580    1.0137 C   0  0  0  0  0
    1.9446   -1.0735    0.8629 C   0  0  0  0  0
    3.1036   -0.4475    1.3395 C   0  0  0  0  0
   -0.5489   -1.1216    0.5275 C   0  0  0  0  0
   -0.4925   -2.2253    0.0053 O   0  0  0  0  0
   -1.7470   -0.5128    0.6708 O   0  0  0  0  0
    4.4466    2.7766    1.8648 N   0  0  0  0  0
    4.8365    2.8790    0.5631 C   0  0  0  0  0
    5.1159    1.8718   -0.0741 O   0  0  0  0  0
    4.9016    4.2416   -0.1078 C   0  0  0  0  0
    5.3936    4.1595   -1.5786 C   0  0  0  0  0
    5.3183    5.5401   -2.2381 C   0  0  0  0  0
    6.0846    6.5752   -1.4119 C   0  0  0  0  0
    5.5397    6.5772    0.0259 C   0  0  0  0  0
    5.6849    5.2447    0.6710 N   0  0  0  0  0
    7.0912    4.8399    0.9609 C   0  0  0  0  0
    7.8440    5.8821    1.8046 C   0  0  0  0  0
    9.1229    5.4478    2.0978 O   0  0  0  0  0
   10.0524    6.1969    2.7558 C   0  0  0  0  0
    9.7625    7.4857    3.2624 C   0  0  0  0  0
   10.7528    8.2259    3.9146 C   0  0  0  0  0
   12.0351    7.6968    4.0699 C   0  0  0  0  0
   12.3302    6.4238    3.5754 C   0  0  0  0  0
   11.3433    5.6767    2.9225 C   0  0  0  0  0
    0.8160   -2.5644   -2.9450 Cl  0  0  0  0  0
    5.0877    2.1222    4.4277 H   0  0  0  0  0
    4.0472    0.6546    4.5177 H   0  0  0  0  0
    3.2981    2.2866    4.3182 H   0  0  0  0  0
    5.1795    0.8617    2.3395 H   0  0  0  0  0
    1.6836    2.3868    2.5932 H   0  0  0  0  0
   -0.3410    1.2931    1.7664 H   0  0  0  0  0
    2.0285   -2.0396    0.3807 H   0  0  0  0  0
    4.0602   -0.9397    1.2183 H   0  0  0  0  0
   -2.5635   -0.9330    0.3647 H   0  0  0  0  0
    4.2747    3.6395    2.4031 H   0  0  0  0  0
    3.8433    4.5885   -0.1279 H   0  0  0  0  0
    4.7614    3.4544   -2.1610 H   0  0  0  0  0
    6.4377    3.7840   -1.6154 H   0  0  0  0  0
    5.7231    5.4955   -3.2718 H   0  0  0  0  0
    4.2517    5.8504   -2.2974 H   0  0  0  0  0
    7.1704    6.3434   -1.4126 H   0  0  0  0  0
    5.9536    7.5797   -1.8677 H   0  0  0  0  0
    6.0077    7.3799    0.6248 H   0  0  0  0  0
    4.4623    6.8548   -0.0007 H   0  0  0  0  0
    7.6664    4.6587    0.0311 H   0  0  0  0  0
    7.0829    3.8930    1.5420 H   0  0  0  0  0
    7.2842    6.0695    2.7472 H   0  0  0  0  0
    7.9449    6.8209    1.2247 H   0  0  0  0  0
    8.7794    7.9232    3.1542 H   0  0  0  0  0
   10.5253    9.2126    4.2977 H   0  0  0  0  0
   12.8006    8.2740    4.5728 H   0  0  0  0  0
   13.3256    6.0165    3.6960 H   0  0  0  0  0
   11.5837    4.6935    2.5387 H   0  0  0  0  0
    0.9862   -1.3415   -2.3379 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 12  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8 38  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  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 41  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 21 51  1  0  0  0
 22 23  1  0  0  0
 22 52  1  0  0  0
 22 53  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 54  1  0  0  0
 26 27  2  0  0  0
 26 55  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 28 29  2  0  0  0
 28 57  1  0  0  0
 29 58  1  0  0  0
 30 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3115074

>  <PubChem CID>
72695026

>  <Formula>
C23H29ClN2O4

>  <Molecular Weight>
432.945000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C23H28N2O4.ClH/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);1H/t17-,21+;/m0./s1

>  <InChI Key>
FMJSLPJYTAKVLJ-CQVJSGDESA-N

