
 DALTROBAN

 39 40  0  0  0  0  0  0  0  0999 V2000
    0.0489    1.9164   -1.2955 C   0  0  0  0  0
    1.4062    2.1192   -1.0353 C   0  0  0  0  0
    2.1436    1.1692   -0.3180 C   0  0  0  0  0
    1.5019    0.0044    0.1186 C   0  0  0  0  0
    0.1424   -0.1953   -0.1368 C   0  0  0  0  0
   -0.6012    0.7632   -0.8372 C   0  0  0  0  0
   -2.0754    0.5431   -1.0999 C   0  0  0  0  0
   -2.9808    1.6346   -0.5128 C   0  0  0  0  0
   -2.8582    1.6750    0.9560 N   0  0  0  0  0
   -3.7441    2.8456    1.7789 S   0  0  0  0  0
   -3.0205    3.1076    3.0033 O   0  0  0  0  0
   -4.0888    3.9051    0.8571 O   0  0  0  0  0
   -5.2280    1.9687    2.2087 C   0  0  0  0  0
   -6.3398    2.0329    1.3613 C   0  0  0  0  0
   -7.5279    1.4005    1.7360 C   0  0  0  0  0
   -7.6006    0.7230    2.9540 C   0  0  0  0  0
   -6.4948    0.6693    3.8039 C   0  0  0  0  0
   -5.3032    1.2971    3.4336 C   0  0  0  0  0
   -9.0701   -0.0418    3.4177 Cl  0  0  0  0  0
    3.6129    1.3881   -0.0525 C   0  0  0  0  0
    4.5032    0.9328   -1.1820 C   0  0  0  0  0
    4.3128    0.0194   -1.9674 O   0  0  0  0  0
    5.6582    1.6315   -1.2321 O   0  0  0  0  0
   -0.4922    2.6709   -1.8625 H   0  0  0  0  0
    1.8840    3.0260   -1.4006 H   0  0  0  0  0
    2.0572   -0.7620    0.6559 H   0  0  0  0  0
   -0.3288   -1.1111    0.2144 H   0  0  0  0  0
   -2.3834   -0.4308   -0.6990 H   0  0  0  0  0
   -2.2246    0.4925   -2.1858 H   0  0  0  0  0
   -4.0200    1.4213   -0.7846 H   0  0  0  0  0
   -2.7058    2.6083   -0.9318 H   0  0  0  0  0
   -1.9065    1.6250    1.3281 H   0  0  0  0  0
   -6.2926    2.5803    0.4222 H   0  0  0  0  0
   -8.3951    1.4500    1.0824 H   0  0  0  0  0
   -6.5582    0.1512    4.7578 H   0  0  0  0  0
   -4.4481    1.2688    4.1056 H   0  0  0  0  0
    3.9201    0.8599    0.8574 H   0  0  0  0  0
    3.7804    2.4572    0.1278 H   0  0  0  0  0
    6.1410    1.2285   -1.9847 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  2  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 32  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 33  1  0  0  0
 15 16  2  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 35  1  0  0  0
 18 36  1  0  0  0
 20 21  1  0  0  0
 20 37  1  0  0  0
 20 38  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 39  1  0  0  0
M  END

>  <Chemical Name>
DALTROBAN

>  <PubChem CID>
54343

>  <Formula>
C16H16ClNO4S

>  <Molecular Weight>
353.817000

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

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC(=CC=C1CCNS(=O)(=O)C2=CC=C(C=C2)Cl)CC(=O)O

>  <Isomeric SMILES>
C1=CC(=CC=C1CCNS(=O)(=O)C2=CC=C(C=C2)Cl)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C16H16ClNO4S/c17-14-5-7-15(8-6-14)23(21,22)18-10-9-12-1-3-13(4-2-12)11-16(19)20/h1-8,18H,9-11H2,(H,19,20)

>  <InChI Key>
IULOBWFWYDMECP-UHFFFAOYSA-N

