
 CHEMBL229390

 42 43  0  0  0  0  0  0  0  0999 V2000
    4.9389    0.2965    1.2659 C   0  0  0  0  0
    3.6846    0.4769    0.4032 C   0  0  0  0  0
    2.5098    1.1347    1.1688 C   0  0  0  0  0
    2.0680    0.3988    2.4109 C   0  0  0  0  0
    2.5592    0.7849    3.6668 C   0  0  0  0  0
    2.1548    0.1180    4.8231 C   0  0  0  0  0
    1.2520   -0.9391    4.7360 C   0  0  0  0  0
    0.7584   -1.3314    3.4931 C   0  0  0  0  0
    1.1665   -0.6691    2.3331 C   0  0  0  0  0
    4.0074    1.1814   -0.8640 N   0  0  0  0  0
    4.4633    2.5748   -0.6724 C   0  0  0  0  0
    4.8474    3.2247   -2.0241 C   0  0  0  0  0
    5.3453    4.6358   -1.8007 C   0  0  0  0  0
    4.4232    5.6929   -1.7288 C   0  0  0  0  0
    4.8537    6.9825   -1.4311 C   0  0  0  0  0
    6.1975    7.2515   -1.2041 C   0  0  0  0  0
    7.1135    6.2088   -1.2808 C   0  0  0  0  0
    6.7032    4.9094   -1.5743 C   0  0  0  0  0
    8.4267    6.4987   -1.0459 O   0  0  0  0  0
    3.9096    7.9637   -1.3574 O   0  0  0  0  0
    5.8485    2.4231   -2.6604 O   0  0  0  0  0
    5.7859   -0.0504    0.6623 H   0  0  0  0  0
    4.7732   -0.4598    2.0409 H   0  0  0  0  0
    5.2326    1.2262    1.7653 H   0  0  0  0  0
    3.3672   -0.5305    0.1057 H   0  0  0  0  0
    1.6442    1.2262    0.4965 H   0  0  0  0  0
    2.7622    2.1627    1.4591 H   0  0  0  0  0
    3.2631    1.6109    3.7521 H   0  0  0  0  0
    2.5432    0.4258    5.7904 H   0  0  0  0  0
    0.9331   -1.4548    5.6369 H   0  0  0  0  0
    0.0506   -2.1545    3.4276 H   0  0  0  0  0
    0.7681   -0.9866    1.3724 H   0  0  0  0  0
    3.1687    1.1886   -1.4489 H   0  0  0  0  0
    5.3491    2.5789   -0.0292 H   0  0  0  0  0
    3.6867    3.1796   -0.1960 H   0  0  0  0  0
    3.9822    3.2424   -2.6989 H   0  0  0  0  0
    3.3624    5.5158   -1.8899 H   0  0  0  0  0
    6.5468    8.2503   -0.9650 H   0  0  0  0  0
    7.4247    4.0979   -1.6196 H   0  0  0  0  0
    8.9450    5.6874   -1.1779 H   0  0  0  0  0
    4.3560    8.8023   -1.1532 H   0  0  0  0  0
    5.6009    1.5037   -2.4349 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6  7  2  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 21  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 18 39  1  0  0  0
 19 40  1  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL229390

>  <PubChem CID>
16736092

>  <Formula>
C17H21NO3

>  <Molecular Weight>
287.359000

>  <IUPAC Name>
5-[(1S)-1-hydroxy-2-[[(2S)-1-phenylpropan-2-yl]amino]ethyl]benzene-1,3-diol

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C17H21NO3/c1-12(7-13-5-3-2-4-6-13)18-11-17(21)14-8-15(19)10-16(20)9-14/h2-6,8-10,12,17-21H,7,11H2,1H3/t12-,17+/m0/s1

>  <InChI Key>
GGCAKMLDJKMBIK-YVEFUNNKSA-N

