
 CHEMBL229391

 44 45  0  0  0  0  0  0  0  0999 V2000
    1.0892    1.0274    0.8038 C   0  0  0  0  0
    1.5370    0.4920   -0.5647 C   0  0  0  0  0
    0.3395   -0.0965   -1.3557 C   0  0  0  0  0
   -0.3055   -1.2936   -0.6933 C   0  0  0  0  0
    0.2131   -2.5797   -0.8793 C   0  0  0  0  0
   -0.3660   -3.6780   -0.2340 C   0  0  0  0  0
   -1.4346   -3.5076    0.6492 C   0  0  0  0  0
   -1.9945   -2.2361    0.7792 C   0  0  0  0  0
   -1.4294   -1.1363    0.1274 C   0  0  0  0  0
   -2.0729   -4.6205    1.2108 N   0  0  0  0  0
    2.1552    1.5564   -1.3924 N   0  0  0  0  0
    3.4032    2.0834   -0.8008 C   0  0  0  0  0
    4.0636    3.1258   -1.7364 C   0  0  0  0  0
    5.3031    3.7089   -1.0949 C   0  0  0  0  0
    6.5623    3.1106   -1.2429 C   0  0  0  0  0
    7.6702    3.6308   -0.5778 C   0  0  0  0  0
    7.5568    4.7469    0.2460 C   0  0  0  0  0
    6.3082    5.3408    0.3935 C   0  0  0  0  0
    5.1897    4.8355   -0.2640 C   0  0  0  0  0
    6.1264    6.4300    1.1964 O   0  0  0  0  0
    8.8671    2.9979   -0.7532 O   0  0  0  0  0
    4.3719    2.5089   -2.9895 O   0  0  0  0  0
    1.9330    1.3973    1.3943 H   0  0  0  0  0
    0.6296    0.2416    1.4095 H   0  0  0  0  0
    0.3653    1.8417    0.6949 H   0  0  0  0  0
    2.2742   -0.3060   -0.4095 H   0  0  0  0  0
    0.6720   -0.4004   -2.3577 H   0  0  0  0  0
   -0.4218    0.6778   -1.5223 H   0  0  0  0  0
    1.0640   -2.7400   -1.5389 H   0  0  0  0  0
    0.0326   -4.6700   -0.4233 H   0  0  0  0  0
   -2.8761   -2.0877    1.3964 H   0  0  0  0  0
   -1.8725   -0.1542    0.2713 H   0  0  0  0  0
   -2.5937   -4.4043    2.0548 H   0  0  0  0  0
   -1.4596   -5.4196    1.3344 H   0  0  0  0  0
    1.4876    2.3230   -1.4991 H   0  0  0  0  0
    4.0972    1.2493   -0.6451 H   0  0  0  0  0
    3.2069    2.5583    0.1646 H   0  0  0  0  0
    3.3565    3.9364   -1.9554 H   0  0  0  0  0
    6.6814    2.2338   -1.8767 H   0  0  0  0  0
    8.4220    5.1407    0.7655 H   0  0  0  0  0
    4.2276    5.3207   -0.1173 H   0  0  0  0  0
    6.9827    6.6867    1.5759 H   0  0  0  0  0
    9.5535    3.4782   -0.2632 H   0  0  0  0  0
    3.6294    1.8934   -3.1484 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2 11  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 32  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 22  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 41  1  0  0  0
 20 42  1  0  0  0
 21 43  1  0  0  0
 22 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL229391

>  <PubChem CID>
16736094

>  <Formula>
C17H22N2O3

>  <Molecular Weight>
302.374000

>  <IUPAC Name>
5-[(1R)-2-[[(2R)-1-(4-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol

>  <XlogP>
1.600

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(CC1=CC=C(C=C1)N)NCC(C2=CC(=CC(=C2)O)O)O

>  <Isomeric SMILES>
C[C@H](CC1=CC=C(C=C1)N)NC[C@@H](C2=CC(=CC(=C2)O)O)O

>  <InChI Std. ID>
InChI=1S/C17H22N2O3/c1-11(6-12-2-4-14(18)5-3-12)19-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17,19-22H,6,10,18H2,1H3/t11-,17+/m1/s1

>  <InChI Key>
DQBZJEHRQMHGPO-DIFFPNOSSA-N

