
 CHEMBL76527

 61 62  0  0  0  0  0  0  0  0999 V2000
    1.3567    1.4641    3.0146 C   0  0  0  0  0
    2.3936    1.9285    2.0228 C   0  0  0  0  0
    2.5706    3.3134    1.8666 C   0  0  0  0  0
    3.5439    3.8058    1.0135 C   0  0  0  0  0
    4.3773    2.9416    0.3218 C   0  0  0  0  0
    4.2448    1.5486    0.4678 C   0  0  0  0  0
    3.2144    1.0249    1.2941 C   0  0  0  0  0
    2.9592   -0.4758    1.3936 C   0  0  0  0  0
    1.8165   -0.9641    0.4837 C   0  0  0  0  0
    2.1865   -0.8244   -1.0081 C   0  0  0  0  0
    3.1476   -1.4091   -1.5027 O   0  0  0  0  0
    1.2874   -0.0779   -1.7423 N   0  0  0  0  0
    1.5151    0.2619   -3.1468 C   0  0  0  0  0
    0.1848    0.1976   -3.8966 C   0  0  0  0  0
    2.1981    1.6514   -3.2506 C   0  0  0  0  0
    2.4109    2.0858   -4.6339 N   0  0  0  0  0
    3.2468    3.2832   -4.7050 C   0  0  0  0  0
    3.4764    3.6945   -6.1628 C   0  0  0  0  0
    4.1931    2.6078   -6.9712 C   0  0  0  0  0
    4.4628    3.0424   -8.3908 C   0  0  0  0  0
    3.4963    2.8505   -9.3868 C   0  0  0  0  0
    3.7488    3.2424  -10.7023 C   0  0  0  0  0
    4.9669    3.8344  -11.0318 C   0  0  0  0  0
    5.9303    4.0399  -10.0459 C   0  0  0  0  0
    5.6791    3.6488   -8.7297 C   0  0  0  0  0
    1.5230   -2.3940    0.7493 N   0  0  0  0  0
    5.2149    0.6994   -0.3150 C   0  0  0  0  0
    3.6604    5.1584    0.8899 O   0  0  0  0  0
    1.8386    0.9322    3.8413 H   0  0  0  0  0
    0.6171    0.8156    2.5397 H   0  0  0  0  0
    0.8091    2.3082    3.4484 H   0  0  0  0  0
    1.9535    4.0180    2.4187 H   0  0  0  0  0
    5.1480    3.3368   -0.3350 H   0  0  0  0  0
    2.7255   -0.7207    2.4381 H   0  0  0  0  0
    3.8727   -1.0433    1.1946 H   0  0  0  0  0
    0.9002   -0.4012    0.6852 H   0  0  0  0  0
    0.5860    0.4539   -1.2424 H   0  0  0  0  0
    2.1881   -0.4883   -3.5803 H   0  0  0  0  0
   -0.2940   -0.7771   -3.7479 H   0  0  0  0  0
    0.3246    0.3312   -4.9740 H   0  0  0  0  0
   -0.5100    0.9654   -3.5404 H   0  0  0  0  0
    3.1603    1.5962   -2.7278 H   0  0  0  0  0
    1.5916    2.3976   -2.7208 H   0  0  0  0  0
    1.5131    2.2767   -5.0784 H   0  0  0  0  0
    4.2170    3.0983   -4.2287 H   0  0  0  0  0
    2.7649    4.1122   -4.1730 H   0  0  0  0  0
    4.0725    4.6162   -6.1744 H   0  0  0  0  0
    2.5160    3.9427   -6.6334 H   0  0  0  0  0
    3.5990    1.6858   -6.9957 H   0  0  0  0  0
    5.1403    2.3416   -6.4853 H   0  0  0  0  0
    2.5435    2.3856   -9.1434 H   0  0  0  0  0
    2.9974    3.0814  -11.4703 H   0  0  0  0  0
    5.1658    4.1340  -12.0572 H   0  0  0  0  0
    6.8802    4.5010  -10.3023 H   0  0  0  0  0
    6.4409    3.8118   -7.9715 H   0  0  0  0  0
    2.3623   -2.9265    0.4989 H   0  0  0  0  0
    0.8191   -2.7074    0.0789 H   0  0  0  0  0
    5.4168   -0.2638    0.1562 H   0  0  0  0  0
    6.1871    1.2013   -0.3831 H   0  0  0  0  0
    4.8457    0.5409   -1.3309 H   0  0  0  0  0
    4.4162    5.3524    0.3114 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 26  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 22 23  2  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 24 25  2  0  0  0
 24 54  1  0  0  0
 25 55  1  0  0  0
 26 56  1  0  0  0
 26 57  1  0  0  0
 27 58  1  0  0  0
 27 59  1  0  0  0
 27 60  1  0  0  0
 28 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL76527

>  <PubChem CID>
44314695

>  <Formula>
C23H33N3O2

>  <Molecular Weight>
383.536000

>  <IUPAC Name>
2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-(3-phenylpropylamino)propan-2-yl]propanamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=CC(=C1CC(C(=O)NC(C)CNCCCC2=CC=CC=C2)N)C)O

>  <Isomeric SMILES>
CC1=CC(=CC(=C1CC(C(=O)N[C@H](C)CNCCCC2=CC=CC=C2)N)C)O

>  <InChI Std. ID>
InChI=1S/C23H33N3O2/c1-16-12-20(27)13-17(2)21(16)14-22(24)23(28)26-18(3)15-25-11-7-10-19-8-5-4-6-9-19/h4-6,8-9,12-13,18,22,25,27H,7,10-11,14-15,24H2,1-3H3,(H,26,28)/t18-,22?/m1/s1

>  <InChI Key>
BWGNSQHTELSYGX-ZZWBGTBQSA-N

