
 CHEMBL32933

 49 50  0  0  0  0  0  0  0  0999 V2000
    3.1790   -1.1167    0.1299 C   0  0  0  0  0
    2.3490    0.0833    0.6059 C   0  0  0  0  0
    1.8074   -0.0775    2.0676 C   0  0  0  0  0
    0.8030   -1.2080    2.2222 C   0  0  0  0  0
    1.2163   -2.5064    2.5680 C   0  0  0  0  0
    0.2882   -3.5374    2.7115 C   0  0  0  0  0
   -1.0600   -3.2802    2.5048 C   0  0  0  0  0
   -1.4961   -2.0070    2.1528 C   0  0  0  0  0
   -0.5650   -0.9734    2.0100 C   0  0  0  0  0
   -1.9326   -4.3163    2.6575 O   0  0  0  0  0
    2.8658   -0.2571    3.0127 O   0  0  0  0  0
    3.0662    1.3615    0.3429 N   0  0  0  0  0
    4.3390    1.5032    1.0615 C   0  0  0  0  0
    5.0540    2.7980    0.6449 C   0  0  0  0  0
    6.3740    2.9531    1.3690 C   0  0  0  0  0
    6.4816    3.5006    2.6546 C   0  0  0  0  0
    7.7251    3.5769    3.2931 C   0  0  0  0  0
    8.8970    3.1463    2.6608 C   0  0  0  0  0
    8.7825    2.5623    1.3975 C   0  0  0  0  0
    7.5413    2.4734    0.7562 C   0  0  0  0  0
   10.0898    3.1959    3.3996 N   0  0  0  0  0
   11.3603    3.3315    2.6587 C   0  0  0  0  0
   12.0115    1.9913    2.3467 C   0  0  0  0  0
   12.8239    1.7733    1.4617 O   0  0  0  0  0
   11.6590    1.0054    3.2028 O   0  0  0  0  0
    5.1034    4.0933    3.5140 Cl  0  0  0  0  0
    3.6041   -0.9293   -0.8629 H   0  0  0  0  0
    2.5530   -2.0101    0.0378 H   0  0  0  0  0
    3.9998   -1.3530    0.8140 H   0  0  0  0  0
    1.4717    0.1261   -0.0540 H   0  0  0  0  0
    1.3072    0.8574    2.3532 H   0  0  0  0  0
    2.2718   -2.7241    2.7232 H   0  0  0  0  0
    0.6178   -4.5367    2.9808 H   0  0  0  0  0
   -2.5490   -1.8004    1.9864 H   0  0  0  0  0
   -0.9167    0.0185    1.7330 H   0  0  0  0  0
   -2.8307   -3.9956    2.4752 H   0  0  0  0  0
    2.4452   -0.4363    3.8714 H   0  0  0  0  0
    2.4607    2.1378    0.6097 H   0  0  0  0  0
    5.0029    0.6594    0.8456 H   0  0  0  0  0
    4.1687    1.5294    2.1407 H   0  0  0  0  0
    4.4184    3.6732    0.8261 H   0  0  0  0  0
    5.2340    2.7914   -0.4387 H   0  0  0  0  0
    7.7908    3.9979    4.2941 H   0  0  0  0  0
    9.6458    2.1513    0.8832 H   0  0  0  0  0
    7.4910    2.0100   -0.2279 H   0  0  0  0  0
   10.1421    2.3545    3.9845 H   0  0  0  0  0
   12.0605    3.8814    3.2958 H   0  0  0  0  0
   11.2266    3.9014    1.7331 H   0  0  0  0  0
   12.1693    0.2274    2.8925 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 26  1  0  0  0
 17 18  2  0  0  0
 17 43  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>
CHEMBL32933

>  <PubChem CID>
10809699

>  <Formula>
C19H23ClN2O4

>  <Molecular Weight>
378.853000

>  <IUPAC Name>
2-[3-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=C(C=C(C=C2)NCC(=O)O)Cl

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

>  <InChI Std. ID>
InChI=1S/C19H23ClN2O4/c1-12(19(26)14-3-6-16(23)7-4-14)21-9-8-13-2-5-15(10-17(13)20)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>
ORWFEISRNOYJLP-BUXKBTBVSA-N

