
 CHEMBL76527

 61 62  0  0  0  0  0  0  0  0999 V2000
    3.4134   -2.4777    3.5553 C   0  0  0  0  0
    2.5119   -1.3331    3.9384 C   0  0  0  0  0
    1.9549   -1.3434    5.2275 C   0  0  0  0  0
    1.1303   -0.3126    5.6465 C   0  0  0  0  0
    0.8565    0.7585    4.8086 C   0  0  0  0  0
    1.4063    0.8080    3.5148 C   0  0  0  0  0
    2.2177   -0.2633    3.0532 C   0  0  0  0  0
    2.7487   -0.2775    1.6250 C   0  0  0  0  0
    1.7045   -0.7030    0.5725 C   0  0  0  0  0
    2.2382   -0.3717   -0.8383 C   0  0  0  0  0
    3.4188   -0.4905   -1.1509 O   0  0  0  0  0
    1.2467   -0.0357   -1.7394 N   0  0  0  0  0
    1.5393    0.2805   -3.1379 C   0  0  0  0  0
    0.2511    0.1466   -3.9514 C   0  0  0  0  0
    2.1853    1.6873   -3.2765 C   0  0  0  0  0
    2.4838    2.0524   -4.6671 N   0  0  0  0  0
    3.2008    3.3260   -4.7480 C   0  0  0  0  0
    3.4583    3.6726   -6.2164 C   0  0  0  0  0
    4.2117    4.9978   -6.3488 C   0  0  0  0  0
    4.4342    5.3719   -7.7936 C   0  0  0  0  0
    3.4881    6.1425   -8.4829 C   0  0  0  0  0
    3.6870    6.4741   -9.8244 C   0  0  0  0  0
    4.8297    6.0350  -10.4902 C   0  0  0  0  0
    5.7730    5.2616   -9.8163 C   0  0  0  0  0
    5.5756    4.9287   -8.4750 C   0  0  0  0  0
    1.4000   -2.1514    0.6093 N   0  0  0  0  0
    1.0618    2.0009    2.6610 C   0  0  0  0  0
    0.6061   -0.3878    6.9034 O   0  0  0  0  0
    4.4074   -2.1059    3.2867 H   0  0  0  0  0
    2.9908   -3.0442    2.7223 H   0  0  0  0  0
    3.5503   -3.1779    4.3866 H   0  0  0  0  0
    2.1588   -2.1635    5.9114 H   0  0  0  0  0
    0.2155    1.5656    5.1518 H   0  0  0  0  0
    3.6398   -0.9108    1.5442 H   0  0  0  0  0
    3.1325    0.7217    1.3844 H   0  0  0  0  0
    0.7673   -0.1599    0.7297 H   0  0  0  0  0
    0.3115    0.1313   -1.3905 H   0  0  0  0  0
    2.2576   -0.4683   -3.4958 H   0  0  0  0  0
   -0.2139   -0.8310   -3.7809 H   0  0  0  0  0
    0.4396    0.2366   -5.0255 H   0  0  0  0  0
   -0.4783    0.9121   -3.6637 H   0  0  0  0  0
    3.1127    1.7049   -2.6908 H   0  0  0  0  0
    1.5156    2.4358   -2.8336 H   0  0  0  0  0
    1.6208    2.1183   -5.2050 H   0  0  0  0  0
    4.1573    3.2532   -4.2172 H   0  0  0  0  0
    2.6104    4.1234   -4.2810 H   0  0  0  0  0
    2.5038    3.7347   -6.7555 H   0  0  0  0  0
    4.0369    2.8692   -6.6913 H   0  0  0  0  0
    5.1797    4.9364   -5.8354 H   0  0  0  0  0
    3.6559    5.8012   -5.8488 H   0  0  0  0  0
    2.5891    6.4888   -7.9786 H   0  0  0  0  0
    2.9491    7.0738  -10.3506 H   0  0  0  0  0
    4.9838    6.2928  -11.5346 H   0  0  0  0  0
    6.6625    4.9151  -10.3358 H   0  0  0  0  0
    6.3180    4.3193   -7.9643 H   0  0  0  0  0
    2.2736   -2.6619    0.4635 H   0  0  0  0  0
    0.8115   -2.3932   -0.1873 H   0  0  0  0  0
    1.9275    2.3572    2.0964 H   0  0  0  0  0
    0.7354    2.8454    3.2791 H   0  0  0  0  0
    0.2490    1.7537    1.9720 H   0  0  0  0  0
    0.0307    0.3811    7.0436 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>
15118926

>  <Formula>
C23H33N3O2

>  <Molecular Weight>
383.536000

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

>  <XlogP>
3.300

>  <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(=C1C[C@@H](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-GCJKJVERSA-N

