
 SCHEMBL2488461

 44 44  0  0  0  0  0  0  0  0999 V2000
    1.1593    1.9426   -2.0379 C   0  0  0  0  0
    1.4998    3.4122   -2.2327 C   0  0  0  0  0
    2.3967    3.9836   -1.1325 C   0  0  0  0  0
    3.7975    3.3629   -1.0994 C   0  0  0  0  0
    4.6587    4.0199   -0.0127 C   0  0  0  0  0
    6.1007    3.4796    0.1028 C   0  0  0  0  0
    6.1040    2.0166    0.5649 C   0  0  0  0  0
    6.8898    3.5616   -1.1379 N   0  0  0  0  0
    7.1422    4.9521   -1.5745 C   0  0  0  0  0
    7.9942    4.9712   -2.8673 C   0  0  0  0  0
    8.1724    6.3687   -3.4240 C   0  0  0  0  0
    9.2885    7.1592   -3.1113 C   0  0  0  0  0
    9.4323    8.4274   -3.6677 C   0  0  0  0  0
    8.4695    8.9435   -4.5290 C   0  0  0  0  0
    7.3548    8.1723   -4.8281 C   0  0  0  0  0
    7.1943    6.8977   -4.2861 C   0  0  0  0  0
    6.4257    8.7021   -5.6759 O   0  0  0  0  0
   10.5498    9.1424   -3.3493 O   0  0  0  0  0
    9.2705    4.3744   -2.6125 O   0  0  0  0  0
    0.4289    1.6238   -2.7885 H   0  0  0  0  0
    0.7261    1.7666   -1.0482 H   0  0  0  0  0
    2.0435    1.3082   -2.1474 H   0  0  0  0  0
    0.5649    3.9855   -2.2490 H   0  0  0  0  0
    1.9734    3.5510   -3.2115 H   0  0  0  0  0
    1.9097    3.8500   -0.1587 H   0  0  0  0  0
    2.4887    5.0649   -1.2933 H   0  0  0  0  0
    4.2703    3.4836   -2.0807 H   0  0  0  0  0
    3.7163    2.2893   -0.9032 H   0  0  0  0  0
    4.1611    3.8872    0.9572 H   0  0  0  0  0
    4.6873    5.1030   -0.1812 H   0  0  0  0  0
    6.6121    4.0594    0.8823 H   0  0  0  0  0
    7.1248    1.6729    0.7663 H   0  0  0  0  0
    5.6738    1.3459   -0.1870 H   0  0  0  0  0
    5.5305    1.9003    1.4911 H   0  0  0  0  0
    7.7982    3.1325   -0.9540 H   0  0  0  0  0
    7.6728    5.4881   -0.7773 H   0  0  0  0  0
    6.1962    5.4682   -1.7681 H   0  0  0  0  0
    7.5118    4.3576   -3.6407 H   0  0  0  0  0
   10.0637    6.7789   -2.4480 H   0  0  0  0  0
    8.5709    9.9289   -4.9708 H   0  0  0  0  0
    6.3203    6.3023   -4.5343 H   0  0  0  0  0
    5.7203    8.0503   -5.8128 H   0  0  0  0  0
   10.5477    9.9631   -3.8697 H   0  0  0  0  0
    9.1160    3.4148   -2.6180 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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 11 16  1  0  0  0
 11 12  2  0  0  0
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 19 44  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL2488461

>  <PubChem CID>
16735276

>  <Formula>
C15H25NO3

>  <Molecular Weight>
267.369000

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

