
 CHEMBL373174

 49 54  0  0  0  0  0  0  0  0999 V2000
    3.4367    7.2767   -6.3793 C   0  0  0  0  0
    2.6102    7.1272   -5.1339 C   0  0  0  0  0
    3.2404    6.8222   -3.9133 C   0  0  0  0  0
    2.4241    6.6754   -2.8406 C   0  0  0  0  0
    1.0701    6.7754   -2.9266 C   0  0  0  0  0
    0.3900    7.0378   -4.0705 C   0  0  0  0  0
    1.1898    7.2213   -5.2054 C   0  0  0  0  0
    0.9171    6.4382   -1.6561 O   0  0  0  0  0
    2.3527    6.3639   -1.5346 N   0  0  0  0  0
    2.7908    5.0029   -1.1797 C   0  0  0  0  0
    4.2571    4.9507   -0.7209 C   0  0  0  0  0
    4.5790    5.8146    0.4926 C   0  0  0  0  0
    5.4742    6.9055   -0.0677 C   0  0  0  0  0
    6.1268    6.2511   -1.2863 C   0  0  0  0  0
    5.1486    5.3174   -1.7899 O   0  0  0  0  0
    7.4292    5.4896   -1.1895 C   0  0  0  0  0
    8.0857    5.1615    0.0016 C   0  0  0  0  0
    9.2553    4.3884   -0.0136 C   0  0  0  0  0
    9.8079    3.9601   -1.2196 C   0  0  0  0  0
    9.1789    4.2946   -2.4121 C   0  0  0  0  0
    8.0042    5.0459   -2.4013 C   0  0  0  0  0
    9.9061    3.7130   -4.0566 Br  0  0  0  0  0
    7.6134    5.4790    1.2517 O   0  0  0  0  0
    7.4591    6.8213    1.4959 C   0  0  0  0  0
    8.3185    7.4090    2.4263 C   0  0  0  0  0
    8.1611    8.7509    2.7627 C   0  0  0  0  0
    7.1350    9.4936    2.1818 C   0  0  0  0  0
    6.2652    8.8953    1.2658 C   0  0  0  0  0
    6.4151    7.5459    0.9127 C   0  0  0  0  0
    4.4004    7.7435   -6.1498 H   0  0  0  0  0
    2.9316    7.9155   -7.1110 H   0  0  0  0  0
    3.6152    6.2953   -6.8296 H   0  0  0  0  0
    4.3129    6.7060   -3.8355 H   0  0  0  0  0
   -0.6896    7.0742   -4.1098 H   0  0  0  0  0
    0.7111    7.4233   -6.1619 H   0  0  0  0  0
    2.6444    4.3120   -2.0215 H   0  0  0  0  0
    2.1617    4.6417   -0.3560 H   0  0  0  0  0
    4.4806    3.9050   -0.4755 H   0  0  0  0  0
    5.0883    5.2011    1.2441 H   0  0  0  0  0
    3.6901    6.2183    0.9896 H   0  0  0  0  0
    4.7974    7.6809   -0.4568 H   0  0  0  0  0
    6.2713    7.0270   -2.0504 H   0  0  0  0  0
    9.7360    4.1194    0.9238 H   0  0  0  0  0
   10.7162    3.3647   -1.2157 H   0  0  0  0  0
    7.5056    5.2779   -3.3415 H   0  0  0  0  0
    9.1066    6.8204    2.8871 H   0  0  0  0  0
    8.8310    9.2148    3.4817 H   0  0  0  0  0
    7.0061   10.5401    2.4472 H   0  0  0  0  0
    5.4650    9.4933    0.8340 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 29  1  0  0  0
 13 41  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 23  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 21 45  1  0  0  0
 23 24  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 46  1  0  0  0
 26 27  2  0  0  0
 26 47  1  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 28 29  2  0  0  0
 28 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL373174

>  <PubChem CID>
44402676

>  <Formula>
C24H20BrNO3

>  <Molecular Weight>
450.332000

>  <IUPAC Name>


>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC2=C(C=C1)ON2CC3CC4C(O3)C5=C(C=CC(=C5)Br)OC6=CC=CC=C46

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)ON2C[C@@H]3C[C@@H]4[C@H](O3)C5=C(C=CC(=C5)Br)OC6=CC=CC=C46

>  <InChI Std. ID>
InChI=1S/C24H20BrNO3/c1-14-6-8-23-20(10-14)26(29-23)13-16-12-18-17-4-2-3-5-21(17)28-22-9-7-15(25)11-19(22)24(18)27-16/h2-11,16,18,24H,12-13H2,1H3/t16-,18-,24-/m0/s1

>  <InChI Key>
MHHXJUJWDGPAEH-KEWLPNKHSA-N

