
 CHEMBL32670

 49 50  0  0  0  0  0  0  0  0999 V2000
    0.9247    2.8198   -0.1453 C   0  0  0  0  0
    2.2377    3.5786    0.1145 C   0  0  0  0  0
    1.9189    4.9506    0.8057 C   0  0  0  0  0
    3.1462    5.8136    1.0419 C   0  0  0  0  0
    3.7954    5.7813    2.2879 C   0  0  0  0  0
    4.9251    6.5660    2.5222 C   0  0  0  0  0
    5.4096    7.3927    1.5171 C   0  0  0  0  0
    4.7887    7.4404    0.2733 C   0  0  0  0  0
    3.6634    6.6473    0.0368 C   0  0  0  0  0
    6.5062    8.1535    1.7938 O   0  0  0  0  0
    1.0005    5.7126    0.0121 O   0  0  0  0  0
    3.1766    2.7670    0.9280 N   0  0  0  0  0
    3.5633    1.4980    0.2966 C   0  0  0  0  0
    4.6457    0.7826    1.1239 C   0  0  0  0  0
    5.1197   -0.5560    0.5920 C   0  0  0  0  0
    6.3501   -1.0605    1.0346 C   0  0  0  0  0
    6.8012   -2.3214    0.6208 C   0  0  0  0  0
    6.0340   -3.1390   -0.2348 C   0  0  0  0  0
    4.8298   -2.6023   -0.7059 C   0  0  0  0  0
    4.3662   -1.3489   -0.2797 C   0  0  0  0  0
    6.5329   -4.3701   -0.6746 N   0  0  0  0  0
    5.6636   -5.3626   -1.3180 C   0  0  0  0  0
    6.1746   -6.7811   -1.1036 C   0  0  0  0  0
    5.9161   -7.7555   -1.7930 O   0  0  0  0  0
    6.8966   -6.9265    0.0346 O   0  0  0  0  0
    8.3364   -2.8642    1.2171 Cl  0  0  0  0  0
    1.0858    1.9194   -0.7462 H   0  0  0  0  0
    0.2115    3.4322   -0.7070 H   0  0  0  0  0
    0.4468    2.5245    0.7952 H   0  0  0  0  0
    2.6990    3.7886   -0.8604 H   0  0  0  0  0
    1.4262    4.7721    1.7713 H   0  0  0  0  0
    3.4226    5.1410    3.0849 H   0  0  0  0  0
    5.4210    6.5376    3.4882 H   0  0  0  0  0
    5.1562    8.0867   -0.5164 H   0  0  0  0  0
    3.1721    6.6949   -0.9336 H   0  0  0  0  0
    6.6944    8.7128    1.0223 H   0  0  0  0  0
    0.1066    5.4477    0.2863 H   0  0  0  0  0
    4.0228    3.3235    1.0789 H   0  0  0  0  0
    3.9352    1.6745   -0.7196 H   0  0  0  0  0
    2.6859    0.8491    0.2388 H   0  0  0  0  0
    4.2711    0.6170    2.1424 H   0  0  0  0  0
    5.5160    1.4486    1.2027 H   0  0  0  0  0
    6.9648   -0.4706    1.7113 H   0  0  0  0  0
    4.2122   -3.1525   -1.4080 H   0  0  0  0  0
    3.3991   -1.0196   -0.6517 H   0  0  0  0  0
    7.1610   -4.7924    0.0176 H   0  0  0  0  0
    5.6443   -5.1686   -2.3951 H   0  0  0  0  0
    4.6479   -5.3407   -0.9091 H   0  0  0  0  0
    7.0873   -7.8880    0.0750 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>
CHEMBL32670

>  <PubChem CID>
9929683

>  <Formula>
C19H23ClN2O4

>  <Molecular Weight>
378.853000

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

>  <XlogP>
0.6

>  <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)Cl

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

>  <InChI Std. ID>
InChI=1S/C19H23ClN2O4/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>
GLYJSFOAMOWVFN-BUXKBTBVSA-N

