
 CHEMBL102291

 45 45  0  0  0  0  0  0  0  0999 V2000
    3.3060    1.7686    2.2461 C   0  0  0  0  0
    2.6992    2.7121    1.2126 C   0  0  0  0  0
    3.6141    3.8763    0.7427 C   0  0  0  0  0
    2.8275    4.7651   -0.2407 C   0  0  0  0  0
    4.0038    4.7580    1.9497 C   0  0  0  0  0
    4.8868    3.4317    0.1349 N   0  0  0  0  0
    4.7694    2.5345   -1.0366 C   0  0  0  0  0
    6.1893    2.2000   -1.5607 C   0  0  0  0  0
    6.1889    1.2356   -2.7284 C   0  0  0  0  0
    6.1784    1.6797   -4.0626 C   0  0  0  0  0
    6.2527    0.7570   -5.1061 C   0  0  0  0  0
    6.2808   -0.6136   -4.8315 C   0  0  0  0  0
    6.2555   -1.0748   -3.5223 C   0  0  0  0  0
    6.2138   -0.1501   -2.4756 C   0  0  0  0  0
    6.3659   -1.4845   -5.8839 O   0  0  0  0  0
    6.2462    1.1904   -6.4791 N   0  0  0  0  0
    4.6942    1.3029   -7.1738 S   0  0  0  0  0
    4.4944    0.1052   -7.9641 O   0  0  0  0  0
    3.7297    1.7372   -6.1887 O   0  0  0  0  0
    4.9669    2.6513   -8.2989 C   0  0  0  0  0
    6.8577    3.4170   -1.9088 O   0  0  0  0  0
    2.6164    0.9405    2.4410 H   0  0  0  0  0
    3.4783    2.2780    3.1989 H   0  0  0  0  0
    4.2513    1.3387    1.9040 H   0  0  0  0  0
    1.7787    3.1301    1.6423 H   0  0  0  0  0
    2.3746    2.1189    0.3489 H   0  0  0  0  0
    1.9548    5.2118    0.2509 H   0  0  0  0  0
    2.4557    4.1993   -1.1011 H   0  0  0  0  0
    3.4459    5.5881   -0.6177 H   0  0  0  0  0
    4.6247    4.2172    2.6728 H   0  0  0  0  0
    3.1136    5.1150    2.4806 H   0  0  0  0  0
    4.5730    5.6402    1.6321 H   0  0  0  0  0
    5.4478    2.9652    0.8498 H   0  0  0  0  0
    4.2131    3.0377   -1.8345 H   0  0  0  0  0
    4.2500    1.6076   -0.7746 H   0  0  0  0  0
    6.7802    1.7554   -0.7492 H   0  0  0  0  0
    6.1457    2.7437   -4.2831 H   0  0  0  0  0
    6.2931   -2.1359   -3.2983 H   0  0  0  0  0
    6.2194   -0.5179   -1.4509 H   0  0  0  0  0
    6.0896   -2.3645   -5.5775 H   0  0  0  0  0
    6.7410    0.4788   -7.0304 H   0  0  0  0  0
    5.2068    3.5497   -7.7277 H   0  0  0  0  0
    4.0482    2.8057   -8.8693 H   0  0  0  0  0
    5.7804    2.3881   -8.9780 H   0  0  0  0  0
    6.5319    4.0674   -1.2546 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  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  6  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8 21  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 38  1  0  0  0
 14 39  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 20  1  0  0  0
 17 19  2  0  0  0
 17 18  2  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 21 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL102291

>  <PubChem CID>
44333761

>  <Formula>
C14H24N2O4S

>  <Molecular Weight>
316.416000

>  <IUPAC Name>
N-[2-hydroxy-5-[1-hydroxy-2-(2-methylbutan-2-ylamino)ethyl]phenyl]methanesulfonamide

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

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

>  <Isomeric SMILES>
CCC(C)(C)NCC(C1=CC(=C(C=C1)O)NS(=O)(=O)C)O

>  <InChI Std. ID>
InChI=1S/C14H24N2O4S/c1-5-14(2,3)15-9-13(18)10-6-7-12(17)11(8-10)16-21(4,19)20/h6-8,13,15-18H,5,9H2,1-4H3

>  <InChI Key>
ALPVVQDNPOPUTQ-UHFFFAOYSA-N

