
 CHEMBL466713

 56 58  0  0  0  0  0  0  0  0999 V2000
    6.7500    3.9797    0.7167 C   0  0  0  0  0
    8.0907    3.7160    0.9669 C   0  0  0  0  0
    8.4172    2.5243    1.5921 C   0  0  0  0  0
    7.5080    1.6033    1.9861 N   0  0  0  0  0
    6.1998    1.8835    1.7425 C   0  0  0  0  0
    5.7882    3.0521    1.1050 C   0  0  0  0  0
    5.1889    0.8921    2.2471 C   0  0  0  0  0
    5.1811   -0.4108    1.4757 C   0  0  0  0  0
    4.1567   -0.7816    0.9040 O   0  0  0  0  0
    6.3710   -1.1132    1.5682 N   0  0  0  0  0
    6.6134   -2.4404    1.1596 C   0  0  0  0  0
    5.6097   -3.3037    0.7255 C   0  0  0  0  0
    5.9089   -4.6175    0.3475 C   0  0  0  0  0
    7.2168   -5.1108    0.4117 C   0  0  0  0  0
    8.2255   -4.2376    0.8431 C   0  0  0  0  0
    7.9249   -2.9200    1.2202 C   0  0  0  0  0
    7.5808   -6.5149   -0.0331 C   0  0  0  0  0
    6.4468   -7.5498    0.0939 C   0  0  0  0  0
    6.8751   -8.8887   -0.3161 N   0  0  0  0  0
    5.8381   -9.9230   -0.1457 C   0  0  0  0  0
    4.5004   -9.6834   -0.8999 C   0  0  0  0  0
    3.6448  -10.9595   -0.9551 C   0  0  0  0  0
    4.3253  -11.9692   -1.6957 O   0  0  0  0  0
    4.2936  -13.2521   -1.2433 C   0  0  0  0  0
    4.4924  -14.2420   -2.2014 C   0  0  0  0  0
    4.5417  -15.5707   -1.9388 N   0  0  0  0  0
    4.3968  -15.9306   -0.6483 C   0  0  0  0  0
    4.2083  -15.0249    0.3831 C   0  0  0  0  0
    4.1627  -13.6635    0.0784 C   0  0  0  0  0
    3.7128   -8.6615   -0.2688 O   0  0  0  0  0
    6.4531    4.9044    0.2288 H   0  0  0  0  0
    8.8618    4.4229    0.6814 H   0  0  0  0  0
    9.4528    2.2758    1.8047 H   0  0  0  0  0
    4.7361    3.2509    0.9227 H   0  0  0  0  0
    4.1794    1.3201    2.2072 H   0  0  0  0  0
    5.3903    0.6718    3.3025 H   0  0  0  0  0
    7.1712   -0.5739    1.8982 H   0  0  0  0  0
    4.5724   -2.9910    0.6684 H   0  0  0  0  0
    5.0842   -5.2321   -0.0040 H   0  0  0  0  0
    9.2593   -4.5742    0.8843 H   0  0  0  0  0
    8.7352   -2.2750    1.5516 H   0  0  0  0  0
    8.4375   -6.8609    0.5599 H   0  0  0  0  0
    7.9098   -6.4612   -1.0789 H   0  0  0  0  0
    5.6293   -7.2317   -0.5569 H   0  0  0  0  0
    6.0875   -7.5710    1.1300 H   0  0  0  0  0
    7.7067   -9.1602    0.2082 H   0  0  0  0  0
    5.6388  -10.0456    0.9262 H   0  0  0  0  0
    6.2857  -10.8594   -0.4959 H   0  0  0  0  0
    4.7187   -9.3588   -1.9243 H   0  0  0  0  0
    2.7071  -10.7379   -1.4807 H   0  0  0  0  0
    3.3505  -11.2454    0.0586 H   0  0  0  0  0
    4.6237  -13.9781   -3.2474 H   0  0  0  0  0
    4.4468  -16.9985   -0.4556 H   0  0  0  0  0
    4.1118  -15.3705    1.4064 H   0  0  0  0  0
    4.0549  -12.9635    0.8978 H   0  0  0  0  0
    3.8459   -8.7238    0.6917 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 14  2  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 30  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 22 51  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 52  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 28 29  2  0  0  0
 28 54  1  0  0  0
 29 55  1  0  0  0
 30 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL466713

>  <PubChem CID>
44574687

>  <Formula>
C23H26N4O3

>  <Molecular Weight>
406.486000

>  <IUPAC Name>
N-[4-[2-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]ethyl]phenyl]-2-pyridin-2-ylacetamide

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=NC(=C1)CC(=O)NC2=CC=C(C=C2)CCNCC(COC3=CN=CC=C3)O

>  <Isomeric SMILES>
C1=CC=NC(=C1)CC(=O)NC2=CC=C(C=C2)CCNC[C@@H](COC3=CN=CC=C3)O

>  <InChI Std. ID>
InChI=1S/C23H26N4O3/c28-21(17-30-22-5-3-11-24-16-22)15-25-13-10-18-6-8-19(9-7-18)27-23(29)14-20-4-1-2-12-26-20/h1-9,11-12,16,21,25,28H,10,13-15,17H2,(H,27,29)/t21-/m0/s1

>  <InChI Key>
AQJCLQHNMBRSSX-NRFANRHFSA-N

