
 BDBM206777

 44 44  0  0  0  0  0  0  0  0999 V2000
    0.7405    0.8766   -1.5340 C   0  0  0  0  0
    2.2559    0.9806   -1.6017 C   0  0  0  0  0
    2.8625    1.2409   -0.2224 C   0  0  0  0  0
    4.3958    1.2339   -0.2252 C   0  0  0  0  0
    4.9999    2.3532   -1.0828 C   0  0  0  0  0
    6.5290    2.4955   -0.9254 C   0  0  0  0  0
    7.2623    1.2198   -1.3523 C   0  0  0  0  0
    7.0709    3.5861   -1.7469 N   0  0  0  0  0
    6.7112    4.9288   -1.2611 C   0  0  0  0  0
    7.2797    6.0631   -2.1497 C   0  0  0  0  0
    8.7786    6.2417   -2.0249 C   0  0  0  0  0
    9.2920    7.1254   -1.0617 C   0  0  0  0  0
   10.6663    7.2925   -0.9225 C   0  0  0  0  0
   11.5559    6.5979   -1.7321 C   0  0  0  0  0
   11.0516    5.7139   -2.6791 C   0  0  0  0  0
    9.6789    5.5225   -2.8272 C   0  0  0  0  0
   11.9482    5.0394   -3.4560 O   0  0  0  0  0
   11.1042    8.1583    0.0365 O   0  0  0  0  0
    6.8881    5.8571   -3.5150 O   0  0  0  0  0
    0.3286    0.7029   -2.5334 H   0  0  0  0  0
    0.3009    1.7992   -1.1411 H   0  0  0  0  0
    0.4318    0.0463   -0.8907 H   0  0  0  0  0
    2.5175    1.7903   -2.2910 H   0  0  0  0  0
    2.6621    0.0521   -2.0186 H   0  0  0  0  0
    2.5177    0.4684    0.4760 H   0  0  0  0  0
    2.5003    2.2006    0.1661 H   0  0  0  0  0
    4.7447    0.2562   -0.5757 H   0  0  0  0  0
    4.7419    1.3466    0.8098 H   0  0  0  0  0
    4.5086    3.2897   -0.7958 H   0  0  0  0  0
    4.7606    2.1792   -2.1389 H   0  0  0  0  0
    6.7734    2.6816    0.1280 H   0  0  0  0  0
    7.0094    0.9358   -2.3800 H   0  0  0  0  0
    7.0137    0.3800   -0.6963 H   0  0  0  0  0
    8.3486    1.3540   -1.2966 H   0  0  0  0  0
    6.7521    3.5077   -2.7151 H   0  0  0  0  0
    7.0510    5.0607   -0.2275 H   0  0  0  0  0
    5.6218    5.0349   -1.2786 H   0  0  0  0  0
    6.7968    7.0014   -1.8487 H   0  0  0  0  0
    8.6251    7.6827   -0.4082 H   0  0  0  0  0
   12.6288    6.7224   -1.6377 H   0  0  0  0  0
    9.2952    4.8097   -3.5528 H   0  0  0  0  0
   11.4572    4.4195   -4.0213 H   0  0  0  0  0
   12.0756    8.1350    0.0480 H   0  0  0  0  0
    7.4344    6.4586   -4.0498 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
 10 19  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 41  1  0  0  0
 17 42  1  0  0  0
 18 43  1  0  0  0
 19 44  1  0  0  0
M  END

>  <Chemical Name>
BDBM206777

>  <PubChem CID>
16737587

>  <Formula>
C15H25NO3

>  <Molecular Weight>
267.369000

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

>  <InChI Key>
DFGXCGQPCWUBML-IAQYHMDHSA-N

