
 CHEMBL229443

 44 45  0  0  0  0  0  0  0  0999 V2000
    0.6953   -1.7162   -0.6742 C   0  0  0  0  0
    1.2128   -0.5348   -1.5091 C   0  0  0  0  0
    0.1606   -0.2128   -2.6054 C   0  0  0  0  0
    0.5955    0.7435   -3.6950 C   0  0  0  0  0
    0.7505    0.2961   -5.0136 C   0  0  0  0  0
    1.0686    1.1942   -6.0395 C   0  0  0  0  0
    1.2873    2.5450   -5.7658 C   0  0  0  0  0
    1.0873    2.9985   -4.4618 C   0  0  0  0  0
    0.7611    2.1081   -3.4340 C   0  0  0  0  0
    1.4589    3.4604   -6.8120 N   0  0  0  0  0
    1.4694    0.6464   -0.6611 N   0  0  0  0  0
    2.5101    0.4267    0.3622 C   0  0  0  0  0
    2.9367    1.7835    0.9765 C   0  0  0  0  0
    3.9594    1.6263    2.0777 C   0  0  0  0  0
    3.6307    1.9703    3.3987 C   0  0  0  0  0
    4.5610    1.8041    4.4217 C   0  0  0  0  0
    5.8253    1.2904    4.1611 C   0  0  0  0  0
    6.1562    0.9545    2.8539 C   0  0  0  0  0
    5.2437    1.1227    1.8134 C   0  0  0  0  0
    7.4037    0.4508    2.6255 O   0  0  0  0  0
    4.1859    2.1600    5.6843 O   0  0  0  0  0
    3.4805    2.6100   -0.0570 O   0  0  0  0  0
    1.4511   -2.0779    0.0298 H   0  0  0  0  0
    0.4298   -2.5627   -1.3172 H   0  0  0  0  0
   -0.1981   -1.4375   -0.1034 H   0  0  0  0  0
    2.1457   -0.8316   -2.0049 H   0  0  0  0  0
   -0.7571    0.1805   -2.1469 H   0  0  0  0  0
   -0.1400   -1.1553   -3.0832 H   0  0  0  0  0
    0.5909   -0.7496   -5.2654 H   0  0  0  0  0
    1.1324    0.8271   -7.0603 H   0  0  0  0  0
    1.1720    4.0574   -4.2321 H   0  0  0  0  0
    0.6080    2.4997   -2.4318 H   0  0  0  0  0
    1.9058    4.3250   -6.5240 H   0  0  0  0  0
    1.8921    3.0600   -7.6374 H   0  0  0  0  0
    0.6018    0.9261   -0.2005 H   0  0  0  0  0
    3.3792   -0.0437   -0.1139 H   0  0  0  0  0
    2.1438   -0.2366    1.1534 H   0  0  0  0  0
    2.0514    2.3021    1.3647 H   0  0  0  0  0
    2.6513    2.3765    3.6401 H   0  0  0  0  0
    6.5568    1.1499    4.9489 H   0  0  0  0  0
    5.5174    0.8745    0.7915 H   0  0  0  0  0
    7.5052    0.3065    1.6699 H   0  0  0  0  0
    4.9498    2.0428    6.2735 H   0  0  0  0  0
    2.9162    2.4284   -0.8350 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>
CHEMBL229443

>  <PubChem CID>
16735493

>  <Formula>
C17H22N2O3

>  <Molecular Weight>
302.374000

>  <IUPAC Name>
5-[(1S)-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-PIGZYNQJSA-N

