
 CHEMBL389629

 42 43  0  0  0  0  0  0  0  0999 V2000
    4.4817    1.5752    1.6744 C   0  0  0  0  0
    4.4994    1.1660    0.1970 C   0  0  0  0  0
    3.5939   -0.0537   -0.1051 C   0  0  0  0  0
    3.9764   -1.3214    0.6212 C   0  0  0  0  0
    3.3597   -1.6492    1.8373 C   0  0  0  0  0
    3.6978   -2.8226    2.5109 C   0  0  0  0  0
    4.6519   -3.6832    1.9737 C   0  0  0  0  0
    5.2720   -3.3674    0.7656 C   0  0  0  0  0
    4.9399   -2.1896    0.0929 C   0  0  0  0  0
    4.2074    2.3284   -0.6778 N   0  0  0  0  0
    2.8314    2.8553   -0.5477 C   0  0  0  0  0
    2.6344    4.0853   -1.4678 C   0  0  0  0  0
    1.2315    4.6374   -1.3468 C   0  0  0  0  0
    0.2124    4.1329   -2.1715 C   0  0  0  0  0
   -1.0940    4.5953   -2.0386 C   0  0  0  0  0
   -1.4179    5.5573   -1.0901 C   0  0  0  0  0
   -0.4123    6.0575   -0.2717 C   0  0  0  0  0
    0.9025    5.6084   -0.3879 C   0  0  0  0  0
   -0.7577    6.9996    0.6532 O   0  0  0  0  0
   -2.0401    4.0665   -2.8670 O   0  0  0  0  0
    3.6026    5.0819   -1.1253 O   0  0  0  0  0
    5.0433    2.5029    1.8318 H   0  0  0  0  0
    4.9569    0.8094    2.2964 H   0  0  0  0  0
    3.4632    1.7237    2.0474 H   0  0  0  0  0
    5.5347    0.8807   -0.0323 H   0  0  0  0  0
    3.6109   -0.2598   -1.1844 H   0  0  0  0  0
    2.5476    0.1729    0.1336 H   0  0  0  0  0
    2.6095   -0.9901    2.2687 H   0  0  0  0  0
    3.2139   -3.0660    3.4530 H   0  0  0  0  0
    4.9110   -4.6006    2.4957 H   0  0  0  0  0
    6.0134   -4.0420    0.3455 H   0  0  0  0  0
    5.4311   -1.9613   -0.8502 H   0  0  0  0  0
    4.3560    2.0418   -1.6478 H   0  0  0  0  0
    2.6601    3.1676    0.4886 H   0  0  0  0  0
    2.0911    2.0922   -0.8074 H   0  0  0  0  0
    2.8263    3.8089   -2.5120 H   0  0  0  0  0
    0.4290    3.3756   -2.9212 H   0  0  0  0  0
   -2.4315    5.9245   -0.9738 H   0  0  0  0  0
    1.6821    6.0031    0.2586 H   0  0  0  0  0
    0.0505    7.2883    1.1097 H   0  0  0  0  0
   -2.8869    4.5066   -2.6828 H   0  0  0  0  0
    4.4073    4.5715   -0.9038 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>
CHEMBL389629

>  <PubChem CID>
16737411

>  <Formula>
C17H21NO3

>  <Molecular Weight>
287.359000

>  <IUPAC Name>
5-[(1R)-1-hydroxy-2-[[(2R)-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+/m1/s1

>  <InChI Key>
GGCAKMLDJKMBIK-PXAZEXFGSA-N

