
 CHEMBL445106

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.5116   -0.8271    0.9418 C   0  0  0  0  0
    2.8799   -0.3423   -0.3504 O   0  0  0  0  0
    3.4125    0.9148   -0.2565 C   0  0  0  0  0
    2.5701    2.0245   -0.0368 C   0  0  0  0  0
    3.1081    3.3157    0.0703 C   0  0  0  0  0
    4.4695    3.4721   -0.0842 C   0  0  0  0  0
    5.2608    2.3812   -0.3811 C   0  0  0  0  0
    4.7833    1.0868   -0.4315 C   0  0  0  0  0
    5.8099    0.0049   -0.6126 C   0  0  0  0  0
    7.1109    0.3549    0.1695 C   0  0  0  0  0
    7.6875    1.7589   -0.1703 C   0  0  0  0  0
    6.6578    2.8001   -0.6102 C   0  0  0  0  0
    6.5837    4.1210    0.1570 C   0  0  0  0  0
    5.2145    4.6198    0.0450 O   0  0  0  0  0
    6.8802    0.2393    1.6202 N   0  0  0  0  0
    1.9804    4.7819    0.4380 Br  0  0  0  0  0
    1.6175   -0.3145    1.3111 H   0  0  0  0  0
    3.3340   -0.7267    1.6594 H   0  0  0  0  0
    2.2761   -1.8911    0.8449 H   0  0  0  0  0
    1.4992    1.8693    0.0617 H   0  0  0  0  0
    5.4253   -0.9629   -0.2705 H   0  0  0  0  0
    6.0363   -0.0917   -1.6816 H   0  0  0  0  0
    7.8695   -0.3962   -0.0817 H   0  0  0  0  0
    8.3984    1.6314   -0.9988 H   0  0  0  0  0
    8.3020    2.1412    0.6552 H   0  0  0  0  0
    6.7775    3.0081   -1.6820 H   0  0  0  0  0
    7.2671    4.8688   -0.2584 H   0  0  0  0  0
    6.8096    4.0020    1.2250 H   0  0  0  0  0
    6.1582    0.8997    1.9091 H   0  0  0  0  0
    7.7244    0.4925    2.1308 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 16  1  0  0  0
  6 14  1  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 10 23  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 11 25  1  0  0  0
 12 13  1  0  0  0
 12 26  1  0  0  0
 13 14  1  0  0  0
 13 27  1  0  0  0
 13 28  1  0  0  0
 15 29  1  0  0  0
 15 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL445106

>  <PubChem CID>
10085260

>  <Formula>
C12H14BrNO2

>  <Molecular Weight>
284.153000

>  <IUPAC Name>


>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=CC(=C2C3=C1CC(CC3CO2)N)Br

>  <Isomeric SMILES>
COC1=CC(=C2C3=C1C[C@@H](C[C@@H]3CO2)N)Br

>  <InChI Std. ID>
InChI=1S/C12H14BrNO2/c1-15-10-4-9(13)12-11-6(5-16-12)2-7(14)3-8(10)11/h4,6-7H,2-3,5,14H2,1H3/t6-,7-/m1/s1

>  <InChI Key>
CLZKGXPLDDUCQZ-RNFRBKRXSA-N

