
 BDBM206775

 44 44  0  0  0  0  0  0  0  0999 V2000
    2.3448   -1.1474   -3.1543 C   0  0  0  0  0
    3.5774   -0.2771   -2.9606 C   0  0  0  0  0
    3.6823    0.2331   -1.5214 C   0  0  0  0  0
    4.9731    1.0142   -1.2458 C   0  0  0  0  0
    5.0406    2.3553   -1.9899 C   0  0  0  0  0
    6.3449    3.1634   -1.7792 C   0  0  0  0  0
    6.4353    3.7015   -0.3485 C   0  0  0  0  0
    7.5917    2.4334   -2.0782 N   0  0  0  0  0
    7.6287    1.9460   -3.4732 C   0  0  0  0  0
    8.9616    1.2140   -3.7813 C   0  0  0  0  0
    9.0898    0.7186   -5.2122 C   0  0  0  0  0
    7.9753    0.2502   -5.9304 C   0  0  0  0  0
    8.1118   -0.2327   -7.2298 C   0  0  0  0  0
    9.3543   -0.2871   -7.8434 C   0  0  0  0  0
   10.4652    0.1478   -7.1351 C   0  0  0  0  0
   10.3488    0.6424   -5.8344 C   0  0  0  0  0
   11.6802    0.0693   -7.7542 O   0  0  0  0  0
    6.9804   -0.6522   -7.8667 O   0  0  0  0  0
   10.0373    2.1075   -3.4595 O   0  0  0  0  0
    2.2773   -1.4820   -4.1944 H   0  0  0  0  0
    1.4316   -0.5929   -2.9160 H   0  0  0  0  0
    2.3861   -2.0348   -2.5148 H   0  0  0  0  0
    3.5224    0.5626   -3.6611 H   0  0  0  0  0
    4.4708   -0.8580   -3.2178 H   0  0  0  0  0
    3.6519   -0.6250   -0.8382 H   0  0  0  0  0
    2.8135    0.8581   -1.2828 H   0  0  0  0  0
    5.8277    0.3811   -1.5085 H   0  0  0  0  0
    5.0338    1.1966   -0.1669 H   0  0  0  0  0
    4.1887    2.9736   -1.6784 H   0  0  0  0  0
    4.9029    2.1922   -3.0642 H   0  0  0  0  0
    6.2990    4.0388   -2.4406 H   0  0  0  0  0
    6.5268    2.8983    0.3896 H   0  0  0  0  0
    5.5442    4.2890   -0.1012 H   0  0  0  0  0
    7.3038    4.3602   -0.2347 H   0  0  0  0  0
    7.6777    1.6398   -1.4412 H   0  0  0  0  0
    7.5273    2.8046   -4.1488 H   0  0  0  0  0
    6.7958    1.2614   -3.6459 H   0  0  0  0  0
    9.0606    0.3454   -3.1184 H   0  0  0  0  0
    6.9788    0.2448   -5.4985 H   0  0  0  0  0
    9.4762   -0.6649   -8.8521 H   0  0  0  0  0
   11.2310    0.9735   -5.2926 H   0  0  0  0  0
   12.3527    0.4209   -7.1482 H   0  0  0  0  0
    7.2239   -0.9388   -8.7628 H   0  0  0  0  0
    9.6967    2.6417   -2.7131 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>
BDBM206775

>  <PubChem CID>
16735274

>  <Formula>
C15H25NO3

>  <Molecular Weight>
267.369000

>  <IUPAC Name>
5-[(1R)-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-ABAIWWIYSA-N

