
 CHEMBL284520

 49 50  0  0  0  0  0  0  0  0999 V2000
    5.1516   -0.3124   -1.1041 C   0  0  0  0  0
    4.1050    0.7601   -1.4397 C   0  0  0  0  0
    3.0667    0.2547   -2.4963 C   0  0  0  0  0
    3.6617    0.0638   -3.8809 C   0  0  0  0  0
    3.7424    1.1576   -4.7581 C   0  0  0  0  0
    4.3187    1.0144   -6.0216 C   0  0  0  0  0
    4.8219   -0.2193   -6.4137 C   0  0  0  0  0
    4.7535   -1.3179   -5.5649 C   0  0  0  0  0
    4.1729   -1.1752   -4.3023 C   0  0  0  0  0
    5.3865   -0.3111   -7.6510 O   0  0  0  0  0
    2.4349   -0.9504   -2.0447 O   0  0  0  0  0
    3.3637    1.1927   -0.2300 N   0  0  0  0  0
    4.1665    1.7663    0.8535 C   0  0  0  0  0
    4.9136    3.0490    0.4594 C   0  0  0  0  0
    5.7475    3.6070    1.5916 C   0  0  0  0  0
    7.0854    3.1991    1.7031 C   0  0  0  0  0
    7.9089    3.7135    2.7106 C   0  0  0  0  0
    7.4243    4.6313    3.6659 C   0  0  0  0  0
    6.0906    5.0400    3.5368 C   0  0  0  0  0
    5.2576    4.5245    2.5301 C   0  0  0  0  0
    3.6229    5.0848    2.4868 Cl  0  0  0  0  0
    8.3075    5.2193    4.5912 N   0  0  0  0  0
    7.8324    5.5910    5.9355 C   0  0  0  0  0
    7.8122    4.4069    6.8920 C   0  0  0  0  0
    7.0836    4.2781    7.8645 O   0  0  0  0  0
    8.7739    3.4903    6.6360 O   0  0  0  0  0
    9.5537    3.1714    2.7637 Cl  0  0  0  0  0
    5.9152    0.0700   -0.4195 H   0  0  0  0  0
    5.6879   -0.6371   -2.0003 H   0  0  0  0  0
    4.6952   -1.1949   -0.6435 H   0  0  0  0  0
    4.6136    1.6278   -1.8744 H   0  0  0  0  0
    2.2624    0.9985   -2.5817 H   0  0  0  0  0
    3.3610    2.1328   -4.4612 H   0  0  0  0  0
    4.3803    1.8647   -6.6952 H   0  0  0  0  0
    5.1489   -2.2845   -5.8604 H   0  0  0  0  0
    4.1374   -2.0361   -3.6366 H   0  0  0  0  0
    5.7069   -1.2191   -7.7786 H   0  0  0  0  0
    1.8283   -1.2167   -2.7574 H   0  0  0  0  0
    2.8432    0.3825    0.1184 H   0  0  0  0  0
    4.8586    1.0208    1.2611 H   0  0  0  0  0
    3.4786    2.0006    1.6754 H   0  0  0  0  0
    4.2093    3.8047    0.0919 H   0  0  0  0  0
    5.5878    2.8573   -0.3841 H   0  0  0  0  0
    7.4977    2.4886    0.9887 H   0  0  0  0  0
    5.6780    5.7950    4.1988 H   0  0  0  0  0
    9.1481    4.6363    4.6734 H   0  0  0  0  0
    6.8470    6.0625    5.9227 H   0  0  0  0  0
    8.5369    6.3199    6.3507 H   0  0  0  0  0
    8.6581    2.8189    7.3405 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 16  2  0  0  0
 15 20  1  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 45  1  0  0  0
 20 21  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>
CHEMBL284520

>  <PubChem CID>
10573759

>  <Formula>
C19H22Cl2N2O4

>  <Molecular Weight>
413.295000

>  <IUPAC Name>
2-[2,5-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetic acid

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C(C1=CC=C(C=C1)O)O)NCCC2=CC(=C(C=C2Cl)NCC(=O)O)Cl

>  <Isomeric SMILES>
C[C@@H]([C@@H](C1=CC=C(C=C1)O)O)NCCC2=CC(=C(C=C2Cl)NCC(=O)O)Cl

>  <InChI Std. ID>
InChI=1S/C19H22Cl2N2O4/c1-11(19(27)12-2-4-14(24)5-3-12)22-7-6-13-8-16(21)17(9-15(13)20)23-10-18(25)26/h2-5,8-9,11,19,22-24,27H,6-7,10H2,1H3,(H,25,26)/t11-,19-/m0/s1

>  <InChI Key>
OLUUMSDQBWYGCI-WLRWDXFRSA-N

