
 CHEMBL93131

 48 50  0  0  0  0  0  0  0  0999 V2000
    3.8414   -3.7818    1.9301 C   0  0  0  0  0
    4.4810   -2.4837    1.5075 C   0  0  0  0  0
    5.2243   -1.7936    2.4809 C   0  0  0  0  0
    5.8290   -0.5838    2.1824 C   0  0  0  0  0
    5.7204   -0.0378    0.9136 C   0  0  0  0  0
    4.9827   -0.6987   -0.0854 C   0  0  0  0  0
    4.3241   -1.9238    0.2119 C   0  0  0  0  0
    3.4588   -2.6172   -0.8369 C   0  0  0  0  0
    2.0221   -2.0690   -0.9760 C   0  0  0  0  0
    1.3110   -2.8334   -2.1271 C   0  0  0  0  0
    0.7109   -3.8869   -1.8842 O   0  0  0  0  0
    1.3622   -2.3114   -3.4142 N   0  0  0  0  0
    2.0549   -1.0708   -3.7680 C   0  0  0  0  0
    2.3619   -0.9222   -5.2570 C   0  0  0  0  0
    1.1020   -1.1173   -6.0492 C   0  0  0  0  0
    0.2162   -2.1251   -5.6328 C   0  0  0  0  0
    0.5694   -2.9910   -4.4460 C   0  0  0  0  0
   -0.9554   -2.3536   -6.3654 C   0  0  0  0  0
   -1.2409   -1.5692   -7.4830 C   0  0  0  0  0
   -0.3622   -0.5675   -7.8927 C   0  0  0  0  0
    0.8162   -0.3463   -7.1803 C   0  0  0  0  0
   -2.8323   -1.8721   -8.4580 Br  0  0  0  0  0
    1.2178   -2.2556    0.2574 N   0  0  0  0  0
    4.9162   -0.0435   -1.4382 C   0  0  0  0  0
    6.5281    0.0421    3.1709 O   0  0  0  0  0
    3.9629   -4.5580    1.1705 H   0  0  0  0  0
    2.7806   -3.6327    2.1460 H   0  0  0  0  0
    4.3145   -4.1757    2.8367 H   0  0  0  0  0
    5.3284   -2.1962    3.4841 H   0  0  0  0  0
    6.2074    0.9072    0.6875 H   0  0  0  0  0
    3.4175   -3.6959   -0.6495 H   0  0  0  0  0
    3.9729   -2.5651   -1.8042 H   0  0  0  0  0
    2.0265   -0.9957   -1.1794 H   0  0  0  0  0
    2.9920   -1.0156   -3.2156 H   0  0  0  0  0
    1.4173   -0.2456   -3.4266 H   0  0  0  0  0
    3.0969   -1.6724   -5.5732 H   0  0  0  0  0
    2.7924    0.0687   -5.4404 H   0  0  0  0  0
   -0.3477   -3.3823   -3.9903 H   0  0  0  0  0
    1.1619   -3.8457   -4.7946 H   0  0  0  0  0
   -1.6421   -3.1409   -6.0629 H   0  0  0  0  0
   -0.5837    0.0413   -8.7654 H   0  0  0  0  0
    1.5015    0.4313   -7.5090 H   0  0  0  0  0
    1.0798   -3.2642    0.3743 H   0  0  0  0  0
    0.2773   -1.8986    0.0871 H   0  0  0  0  0
    5.1827   -0.7516   -2.2279 H   0  0  0  0  0
    5.6256    0.7879   -1.5183 H   0  0  0  0  0
    3.9169    0.3631   -1.6130 H   0  0  0  0  0
    6.8464    0.8940    2.8314 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  2  0  0  0
  6 24  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 23  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 21  1  0  0  0
 15 16  2  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
 23 43  1  0  0  0
 23 44  1  0  0  0
 24 45  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 25 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL93131

>  <PubChem CID>
44325588

>  <Formula>
C20H23BrN2O2

>  <Molecular Weight>
403.320000

>  <IUPAC Name>
(2S)-2-amino-1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC(=CC(=C1CC(C(=O)N2CCC3=C(C2)C=C(C=C3)Br)N)C)O

>  <Isomeric SMILES>
CC1=CC(=CC(=C1C[C@@H](C(=O)N2CCC3=C(C2)C=C(C=C3)Br)N)C)O

>  <InChI Std. ID>
InChI=1S/C20H23BrN2O2/c1-12-7-17(24)8-13(2)18(12)10-19(22)20(25)23-6-5-14-3-4-16(21)9-15(14)11-23/h3-4,7-9,19,24H,5-6,10-11,22H2,1-2H3/t19-/m0/s1

>  <InChI Key>
AODUHUQHBSDMHI-IBGZPJMESA-N

