
 CHEMBL32586

 55 56  0  0  0  0  0  0  0  0999 V2000
    0.7816    0.5938    1.5764 C   0  0  0  0  0
    2.2054    0.1711    1.1838 C   0  0  0  0  0
    2.1488   -0.9208    0.0584 C   0  0  0  0  0
    1.7873   -0.4196   -1.3317 C   0  0  0  0  0
    2.7564    0.1269   -2.1881 C   0  0  0  0  0
    2.4142    0.5947   -3.4567 C   0  0  0  0  0
    1.0923    0.5274   -3.8786 C   0  0  0  0  0
    0.1111   -0.0072   -3.0514 C   0  0  0  0  0
    0.4568   -0.4803   -1.7831 C   0  0  0  0  0
    0.7972    1.0037   -5.1211 O   0  0  0  0  0
    3.3725   -1.6691    0.0329 O   0  0  0  0  0
    2.9572    1.4037    0.8564 N   0  0  0  0  0
    4.4111    1.2205    0.9321 C   0  0  0  0  0
    5.1167    2.4692    0.3829 C   0  0  0  0  0
    6.6203    2.3914    0.5337 C   0  0  0  0  0
    7.4497    1.6920   -0.3549 C   0  0  0  0  0
    8.8355    1.6346   -0.1503 C   0  0  0  0  0
    9.4303    2.2861    0.9361 C   0  0  0  0  0
    8.6038    2.9896    1.8121 C   0  0  0  0  0
    7.2183    3.0370    1.6234 C   0  0  0  0  0
   10.8179    2.2304    1.1348 N   0  0  0  0  0
   11.3685    1.3573    2.2174 C   0  0  0  0  0
   12.8828    1.6506    2.2737 C   0  0  0  0  0
   10.7991    1.6572    3.6084 C   0  0  0  0  0
   11.1524   -0.1415    1.8886 C   0  0  0  0  0
   10.3467   -0.8998    2.4043 O   0  0  0  0  0
   11.9425   -0.5947    0.8909 O   0  0  0  0  0
    6.8223    0.8825   -1.7479 Cl  0  0  0  0  0
    0.7970    1.2540    2.4508 H   0  0  0  0  0
    0.1762   -0.2802    1.8424 H   0  0  0  0  0
    0.2728    1.1258    0.7650 H   0  0  0  0  0
    2.6568   -0.2834    2.0764 H   0  0  0  0  0
    1.3944   -1.6629    0.3492 H   0  0  0  0  0
    3.7914    0.2050   -1.8638 H   0  0  0  0  0
    3.1744    1.0199   -4.1048 H   0  0  0  0  0
   -0.9239   -0.0597   -3.3733 H   0  0  0  0  0
   -0.3203   -0.8895   -1.1433 H   0  0  0  0  0
   -0.1608    0.9308   -5.2588 H   0  0  0  0  0
    3.4798   -2.0115   -0.8707 H   0  0  0  0  0
    2.6913    2.1488    1.4986 H   0  0  0  0  0
    4.7335    0.3486    0.3576 H   0  0  0  0  0
    4.7061    1.0499    1.9750 H   0  0  0  0  0
    4.7510    3.3609    0.9104 H   0  0  0  0  0
    4.8536    2.6333   -0.6694 H   0  0  0  0  0
    9.4524    1.0832   -0.8546 H   0  0  0  0  0
    9.0329    3.5406    2.6450 H   0  0  0  0  0
    6.6130    3.5951    2.3350 H   0  0  0  0  0
   11.2719    1.9729    0.2580 H   0  0  0  0  0
   13.3638    1.4995    1.2985 H   0  0  0  0  0
   13.3915    1.0006    2.9944 H   0  0  0  0  0
   13.0690    2.6922    2.5604 H   0  0  0  0  0
    9.7443    1.3755    3.6933 H   0  0  0  0  0
   10.8928    2.7199    3.8594 H   0  0  0  0  0
   11.3294    1.0862    4.3791 H   0  0  0  0  0
   11.6924   -1.5389    0.8157 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3 11  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 34  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 36  1  0  0  0
  9 37  1  0  0  0
 10 38  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 28  1  0  0  0
 17 18  2  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 46  1  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
 23 51  1  0  0  0
 24 52  1  0  0  0
 24 53  1  0  0  0
 24 54  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL32586

>  <PubChem CID>
10835216

>  <Formula>
C21H27ClN2O4

>  <Molecular Weight>
406.907000

>  <IUPAC Name>
2-[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]-2-methylpropanoic acid

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C(C1=CC=C(C=C1)O)O)NCCC2=C(C=C(C=C2)NC(C)(C)C(=O)O)Cl

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

>  <InChI Std. ID>
InChI=1S/C21H27ClN2O4/c1-13(19(26)15-5-8-17(25)9-6-15)23-11-10-14-4-7-16(12-18(14)22)24-21(2,3)20(27)28/h4-9,12-13,19,23-26H,10-11H2,1-3H3,(H,27,28)/t13-,19-/m0/s1

>  <InChI Key>
KBJBJJJLLNNCPS-DJJJIMSYSA-N

