
 CHEMBL3930835

 44 44  0  0  0  0  0  0  0  0999 V2000
    7.3872   -2.7050   -2.1779 C   0  0  0  0  0
    5.9864   -2.2224   -1.8349 C   0  0  0  0  0
    5.9358   -1.3394   -0.5861 C   0  0  0  0  0
    6.6798   -0.0109   -0.7542 C   0  0  0  0  0
    6.5643    0.8510    0.5088 C   0  0  0  0  0
    7.2649    2.2269    0.4304 C   0  0  0  0  0
    8.7854    2.0703    0.3184 C   0  0  0  0  0
    6.8213    3.0889   -0.6765 N   0  0  0  0  0
    5.3872    3.4275   -0.5955 C   0  0  0  0  0
    5.0146    4.4401   -1.7049 C   0  0  0  0  0
    3.5489    4.8053   -1.6377 C   0  0  0  0  0
    2.6010    3.9806   -2.2668 C   0  0  0  0  0
    1.2433    4.2697   -2.1704 C   0  0  0  0  0
    0.7974    5.3736   -1.4545 C   0  0  0  0  0
    1.7333    6.1929   -0.8332 C   0  0  0  0  0
    3.0973    5.9198   -0.9146 C   0  0  0  0  0
    1.2690    7.2697   -0.1357 O   0  0  0  0  0
    0.3712    3.4277   -2.7962 O   0  0  0  0  0
    5.8397    5.6007   -1.5684 O   0  0  0  0  0
    7.8514   -3.2078   -1.3229 H   0  0  0  0  0
    8.0339   -1.8772   -2.4853 H   0  0  0  0  0
    7.3471   -3.4171   -3.0091 H   0  0  0  0  0
    5.3482   -3.0976   -1.6670 H   0  0  0  0  0
    5.5667   -1.6829   -2.6911 H   0  0  0  0  0
    6.3464   -1.8899    0.2700 H   0  0  0  0  0
    4.8830   -1.1330   -0.3534 H   0  0  0  0  0
    6.2635    0.5200   -1.6170 H   0  0  0  0  0
    7.7353   -0.2054   -0.9654 H   0  0  0  0  0
    6.9867    0.2943    1.3555 H   0  0  0  0  0
    5.5049    0.9951    0.7526 H   0  0  0  0  0
    7.0715    2.7516    1.3755 H   0  0  0  0  0
    9.0858    1.6353   -0.6405 H   0  0  0  0  0
    9.1694    1.4260    1.1172 H   0  0  0  0  0
    9.2830    3.0420    0.4108 H   0  0  0  0  0
    7.0089    2.6244   -1.5659 H   0  0  0  0  0
    5.1867    3.8799    0.3851 H   0  0  0  0  0
    4.7647    2.5313   -0.6965 H   0  0  0  0  0
    5.2348    4.0154   -2.6918 H   0  0  0  0  0
    2.9149    3.1060   -2.8311 H   0  0  0  0  0
   -0.2571    5.6096   -1.3689 H   0  0  0  0  0
    3.8216    6.5627   -0.4204 H   0  0  0  0  0
    2.0344    7.7708    0.1935 H   0  0  0  0  0
   -0.5297    3.7644   -2.6578 H   0  0  0  0  0
    6.7085    5.2456   -1.2925 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
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 12 13  1  0  0  0
 12 39  1  0  0  0
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 19 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3930835

>  <PubChem CID>
16735774

>  <Formula>
C15H25NO3

>  <Molecular Weight>
267.369000

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

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCC(C)NCC(C1=CC(=CC(=C1)O)O)O

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

>  <InChI Std. ID>
InChI=1S/C15H25NO3/c1-3-4-5-6-11(2)16-10-15(19)12-7-13(17)9-14(18)8-12/h7-9,11,15-19H,3-6,10H2,1-2H3/t11-,15-/m0/s1

>  <InChI Key>
DFGXCGQPCWUBML-NHYWBVRUSA-N

