
 CHEMBL33399

 49 50  0  0  0  0  0  0  0  0999 V2000
    1.0035    0.2843   -0.4033 C   0  0  0  0  0
    2.3468    0.2073    0.3379 C   0  0  0  0  0
    3.0924   -1.1226   -0.0371 C   0  0  0  0  0
    3.7734   -1.1475   -1.3980 C   0  0  0  0  0
    5.1018   -0.7178   -1.5617 C   0  0  0  0  0
    5.7118   -0.7370   -2.8171 C   0  0  0  0  0
    4.9980   -1.1810   -3.9200 C   0  0  0  0  0
    3.6824   -1.6128   -3.7893 C   0  0  0  0  0
    3.0748   -1.5970   -2.5293 C   0  0  0  0  0
    5.6286   -1.1762   -5.1290 O   0  0  0  0  0
    4.0172   -1.4768    1.0017 O   0  0  0  0  0
    3.0682    1.4692    0.0593 N   0  0  0  0  0
    4.1731    1.7151    0.9905 C   0  0  0  0  0
    4.9877    2.9248    0.5081 C   0  0  0  0  0
    6.2154    3.1506    1.3566 C   0  0  0  0  0
    6.2115    4.1041    2.3793 C   0  0  0  0  0
    7.3455    4.2968    3.1810 C   0  0  0  0  0
    8.5122    3.5239    3.0000 C   0  0  0  0  0
    8.5030    2.5827    1.9488 C   0  0  0  0  0
    7.3751    2.3987    1.1405 C   0  0  0  0  0
   10.0348    1.5162    1.5738 Br  0  0  0  0  0
    9.6468    3.6525    3.8430 N   0  0  0  0  0
    9.4332    3.1691    5.2237 C   0  0  0  0  0
    9.8918    1.7286    5.4127 C   0  0  0  0  0
    9.2070    0.7261    5.2963 O   0  0  0  0  0
   11.2075    1.6285    5.6920 O   0  0  0  0  0
    7.2521    5.7147    4.4540 Br  0  0  0  0  0
    0.4079    1.1327   -0.0458 H   0  0  0  0  0
    0.4107   -0.6208   -0.2309 H   0  0  0  0  0
    1.1369    0.4034   -1.4837 H   0  0  0  0  0
    2.1138    0.1741    1.4111 H   0  0  0  0  0
    2.3568   -1.9374   -0.0228 H   0  0  0  0  0
    5.6713   -0.3546   -0.7110 H   0  0  0  0  0
    6.7375   -0.3982   -2.9319 H   0  0  0  0  0
    3.1165   -1.9590   -4.6473 H   0  0  0  0  0
    2.0435   -1.9336   -2.4399 H   0  0  0  0  0
    4.9995   -1.4711   -5.8070 H   0  0  0  0  0
    4.6200   -2.1409    0.6255 H   0  0  0  0  0
    2.4185    2.2530    0.1108 H   0  0  0  0  0
    4.8352    0.8492    1.0600 H   0  0  0  0  0
    3.7810    1.9053    1.9971 H   0  0  0  0  0
    4.3622    3.8267    0.5117 H   0  0  0  0  0
    5.3035    2.7812   -0.5340 H   0  0  0  0  0
    5.3232    4.7104    2.5452 H   0  0  0  0  0
    7.3956    1.6632    0.3381 H   0  0  0  0  0
   10.4464    3.1744    3.4220 H   0  0  0  0  0
    8.3921    3.2279    5.5587 H   0  0  0  0  0
   10.0119    3.8013    5.9058 H   0  0  0  0  0
   11.3589    0.6626    5.7737 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3 11  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 35  1  0  0  0
  9 36  1  0  0  0
 10 37  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 17 18  2  0  0  0
 17 27  1  0  0  0
 18 19  1  0  0  0
 18 22  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 20 45  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL33399

>  <PubChem CID>
11799609

>  <Formula>
C19H22Br2N2O4

>  <Molecular Weight>
502.203000

>  <IUPAC Name>
2-[2,6-dibromo-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetic acid

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C(C1=CC=C(C=C1)O)O)NCCC2=CC(=C(C(=C2)Br)NCC(=O)O)Br

>  <Isomeric SMILES>
C[C@@H]([C@@H](C1=CC=C(C=C1)O)O)NCCC2=CC(=C(C(=C2)Br)NCC(=O)O)Br

>  <InChI Std. ID>
InChI=1S/C19H22Br2N2O4/c1-11(19(27)13-2-4-14(24)5-3-13)22-7-6-12-8-15(20)18(16(21)9-12)23-10-17(25)26/h2-5,8-9,11,19,22-24,27H,6-7,10H2,1H3,(H,25,26)/t11-,19-/m0/s1

>  <InChI Key>
MBSXHCBRJMLUOW-WLRWDXFRSA-N

