
 CHEMBL65121

 42 43  0  0  0  0  0  0  0  0999 V2000
    0.0912    0.9962    0.8993 C   0  0  0  0  0
    0.2124    1.6443   -0.3289 C   0  0  0  0  0
   -0.1370    0.9851   -1.5122 C   0  0  0  0  0
   -0.6167   -0.3308   -1.4446 C   0  0  0  0  0
   -0.7627   -0.9856   -0.2117 C   0  0  0  0  0
   -0.3938   -0.3107    0.9588 C   0  0  0  0  0
   -1.2994   -2.3965   -0.1404 C   0  0  0  0  0
   -2.6907   -2.5246   -0.7686 C   0  0  0  0  0
   -3.2376   -3.8668   -0.5253 N   0  0  0  0  0
   -4.7757   -4.2045   -1.1219 S   0  0  0  0  0
   -4.9218   -3.5420   -2.3987 O   0  0  0  0  0
   -4.9577   -5.6326   -0.9806 O   0  0  0  0  0
   -5.8190   -3.3955    0.0649 C   0  0  0  0  0
   -6.2225   -4.0782    1.2156 C   0  0  0  0  0
   -7.0366   -3.4288    2.1467 C   0  0  0  0  0
   -7.4428   -2.1128    1.9184 C   0  0  0  0  0
   -7.0560   -1.4398    0.7588 C   0  0  0  0  0
   -6.2487   -2.0859   -0.1790 C   0  0  0  0  0
   -8.4304   -1.3112    3.0771 Cl  0  0  0  0  0
   -0.0366    1.6925   -2.8411 C   0  0  0  0  0
   -1.3357    2.4134   -3.1895 C   0  0  0  0  0
   -1.2339    3.0652   -4.5379 C   0  0  0  0  0
   -0.2183    3.4378   -5.1001 O   0  0  0  0  0
   -2.4402    3.2545   -5.1060 O   0  0  0  0  0
    0.3732    1.5119    1.8139 H   0  0  0  0  0
    0.5853    2.6658   -0.3568 H   0  0  0  0  0
   -0.8807   -0.8450   -2.3672 H   0  0  0  0  0
   -0.4831   -0.7949    1.9289 H   0  0  0  0  0
   -1.3428   -2.7275    0.9054 H   0  0  0  0  0
   -0.5939   -3.0700   -0.6431 H   0  0  0  0  0
   -2.6277   -2.3505   -1.8475 H   0  0  0  0  0
   -3.3574   -1.7721   -0.3341 H   0  0  0  0  0
   -2.6179   -4.6712   -0.6173 H   0  0  0  0  0
   -5.9066   -5.1036    1.3937 H   0  0  0  0  0
   -7.3492   -3.9521    3.0469 H   0  0  0  0  0
   -7.3779   -0.4178    0.5805 H   0  0  0  0  0
   -5.9526   -1.5620   -1.0858 H   0  0  0  0  0
    0.2168    0.9657   -3.6242 H   0  0  0  0  0
    0.8018    2.4006   -2.8161 H   0  0  0  0  0
   -1.5684    3.1881   -2.4506 H   0  0  0  0  0
   -2.1650    1.6960   -3.2082 H   0  0  0  0  0
   -2.2389    3.6923   -5.9598 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  2  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 13  1  0  0  0
 10 12  2  0  0  0
 10 11  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 15 16  2  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 36  1  0  0  0
 18 37  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 21 41  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL65121

>  <PubChem CID>
10546960

>  <Formula>
C17H18ClNO4S

>  <Molecular Weight>
367.844000

>  <IUPAC Name>
3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC(=CC(=C1)CCNS(=O)(=O)C2=CC=C(C=C2)Cl)CCC(=O)O

>  <Isomeric SMILES>
C1=CC(=CC(=C1)CCNS(=O)(=O)C2=CC=C(C=C2)Cl)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C17H18ClNO4S/c18-15-5-7-16(8-6-15)24(22,23)19-11-10-14-3-1-2-13(12-14)4-9-17(20)21/h1-3,5-8,12,19H,4,9-11H2,(H,20,21)

>  <InChI Key>
AGRAPFFXIAIYEB-UHFFFAOYSA-N

