
 CHEMBL32939

 49 50  0  0  0  0  0  0  0  0999 V2000
    1.9155   -0.0257    1.6207 C   0  0  0  0  0
    2.2743    0.2576    0.1548 C   0  0  0  0  0
    1.0027    0.2648   -0.7619 C   0  0  0  0  0
    0.2901   -1.0731   -0.8692 C   0  0  0  0  0
   -0.7753   -1.4104   -0.0171 C   0  0  0  0  0
   -1.4095   -2.6492   -0.1222 C   0  0  0  0  0
   -0.9842   -3.5604   -1.0795 C   0  0  0  0  0
    0.0657   -3.2521   -1.9370 C   0  0  0  0  0
    0.7024   -2.0117   -1.8297 C   0  0  0  0  0
   -1.6282   -4.7602   -1.1432 O   0  0  0  0  0
    0.0884    1.2856   -0.3293 O   0  0  0  0  0
    2.9397    1.5746    0.0059 N   0  0  0  0  0
    4.2071    1.7237    0.7233 C   0  0  0  0  0
    4.7835    3.1231    0.4542 C   0  0  0  0  0
    6.1161    3.3648    1.1229 C   0  0  0  0  0
    6.1906    3.8678    2.4260 C   0  0  0  0  0
    7.4372    4.1239    3.0184 C   0  0  0  0  0
    8.6472    3.9013    2.3286 C   0  0  0  0  0
    8.5483    3.3505    1.0434 C   0  0  0  0  0
    7.3080    3.0952    0.4453 C   0  0  0  0  0
    9.8821    4.0901    2.9588 N   0  0  0  0  0
   11.1086    4.2617    2.1662 C   0  0  0  0  0
   12.2866    4.7459    3.0054 C   0  0  0  0  0
   13.4325    4.8974    2.6034 O   0  0  0  0  0
   11.9799    5.0408    4.2895 O   0  0  0  0  0
    7.4399    4.8222    4.7910 Br  0  0  0  0  0
    2.8110   -0.1178    2.2426 H   0  0  0  0  0
    1.3800   -0.9738    1.7238 H   0  0  0  0  0
    1.2876    0.7659    2.0439 H   0  0  0  0  0
    2.9543   -0.5255   -0.2034 H   0  0  0  0  0
    1.3081    0.5572   -1.7761 H   0  0  0  0  0
   -1.1117   -0.7115    0.7469 H   0  0  0  0  0
   -2.2284   -2.9031    0.5451 H   0  0  0  0  0
    0.4022   -3.9586   -2.6896 H   0  0  0  0  0
    1.5246   -1.7805   -2.5044 H   0  0  0  0  0
   -1.2116   -5.3002   -1.8343 H   0  0  0  0  0
   -0.7027    1.1936   -0.8886 H   0  0  0  0  0
    2.2711    2.2921    0.2999 H   0  0  0  0  0
    4.9175    0.9589    0.3867 H   0  0  0  0  0
    4.0698    1.6035    1.8030 H   0  0  0  0  0
    4.0745    3.8904    0.7934 H   0  0  0  0  0
    4.8946    3.2802   -0.6271 H   0  0  0  0  0
    5.2764    4.0693    2.9798 H   0  0  0  0  0
    9.4395    3.1022    0.4745 H   0  0  0  0  0
    7.2830    2.6831   -0.5626 H   0  0  0  0  0
    9.8349    4.7315    3.7556 H   0  0  0  0  0
   10.9497    5.0023    1.3747 H   0  0  0  0  0
   11.3970    3.2962    1.7373 H   0  0  0  0  0
   12.8396    5.2915    4.6846 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3 11  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 34  1  0  0  0
  9 35  1  0  0  0
 10 36  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 17 18  2  0  0  0
 17 26  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 44  1  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 22 48  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL32939

>  <PubChem CID>
10693556

>  <Formula>
C19H23BrN2O4

>  <Molecular Weight>
423.307000

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

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C19H23BrN2O4/c1-12(19(26)14-3-5-15(23)6-4-14)21-9-8-13-2-7-17(16(20)10-13)22-11-18(24)25/h2-7,10,12,19,21-23,26H,8-9,11H2,1H3,(H,24,25)/t12-,19-/m0/s1

>  <InChI Key>
PCMBMTRATNNIOQ-BUXKBTBVSA-N

