
 CHEMBL575200

 56 59  0  0  0  0  0  0  0  0999 V2000
    4.0769    1.4666    4.1038 C   0  0  0  0  0
    5.0254    0.4461    4.0791 C   0  0  0  0  0
    4.7189   -0.7800    3.4860 C   0  0  0  0  0
    3.4601   -0.9946    2.9062 C   0  0  0  0  0
    2.5132    0.0385    2.9405 C   0  0  0  0  0
    2.8210    1.2623    3.5365 C   0  0  0  0  0
    3.1257   -2.3198    2.2571 C   0  0  0  0  0
    3.4394   -2.4203    0.7573 C   0  0  0  0  0
    2.6075   -1.4363   -0.0663 C   0  0  0  0  0
    2.9884   -0.3921   -0.5725 O   0  0  0  0  0
    1.3198   -1.8222   -0.1982 O   0  0  0  0  0
    4.8598   -2.2307    0.4588 N   0  0  0  0  0
    5.4380   -2.8572   -0.6234 C   0  0  0  0  0
    4.8362   -3.6700   -1.3219 O   0  0  0  0  0
    6.8633   -2.5468   -0.9270 C   0  0  0  0  0
    7.4306   -1.3056   -0.6005 C   0  0  0  0  0
    8.7728   -1.0479   -0.8938 C   0  0  0  0  0
    9.5539   -2.0185   -1.5186 C   0  0  0  0  0
    8.9948   -3.2485   -1.8639 C   0  0  0  0  0
    7.6509   -3.5138   -1.5865 C   0  0  0  0  0
    7.1373   -4.8257   -1.9134 N   0  0  0  0  0
    7.5077   -6.0090   -0.7416 S   0  0  0  0  0
    8.9413   -6.2052   -0.7013 O   0  0  0  0  0
    6.7566   -5.6957    0.4543 O   0  0  0  0  0
    6.8019   -7.4590   -1.4838 C   0  0  0  0  0
    5.7137   -8.0985   -0.8835 C   0  0  0  0  0
    5.1946   -9.2758   -1.4453 C   0  0  0  0  0
    4.1130   -9.9507   -0.8566 C   0  0  0  0  0
    3.6170  -11.1294   -1.4165 C   0  0  0  0  0
    4.1921  -11.6467   -2.5735 C   0  0  0  0  0
    5.2646  -10.9863   -3.1749 C   0  0  0  0  0
    5.7787   -9.8021   -2.6242 C   0  0  0  0  0
    6.8655   -9.1355   -3.2145 C   0  0  0  0  0
    7.3813   -7.9705   -2.6457 C   0  0  0  0  0
    4.3134    2.4194    4.5705 H   0  0  0  0  0
    6.0020    0.6036    4.5296 H   0  0  0  0  0
    5.4673   -1.5702    3.4889 H   0  0  0  0  0
    1.5246   -0.1022    2.5088 H   0  0  0  0  0
    2.0785    2.0559    3.5606 H   0  0  0  0  0
    2.0615   -2.5307    2.4263 H   0  0  0  0  0
    3.6692   -3.1118    2.7894 H   0  0  0  0  0
    3.1649   -3.4264    0.4160 H   0  0  0  0  0
    0.9353   -1.1446   -0.7935 H   0  0  0  0  0
    5.3201   -1.4497    0.9045 H   0  0  0  0  0
    6.8441   -0.5154   -0.1420 H   0  0  0  0  0
    9.2104   -0.0855   -0.6365 H   0  0  0  0  0
   10.6001   -1.8193   -1.7389 H   0  0  0  0  0
    9.6126   -4.0027   -2.3461 H   0  0  0  0  0
    6.1066   -4.7777   -1.9886 H   0  0  0  0  0
    5.2776   -7.6911    0.0268 H   0  0  0  0  0
    3.6508   -9.5653    0.0496 H   0  0  0  0  0
    2.7830  -11.6444   -0.9468 H   0  0  0  0  0
    3.8085  -12.5663   -3.0078 H   0  0  0  0  0
    5.7014  -11.4086   -4.0772 H   0  0  0  0  0
    7.3261   -9.5287   -4.1185 H   0  0  0  0  0
    8.2342   -7.4744   -3.1036 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 17 18  2  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 20  2  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 22 25  1  0  0  0
 22 24  2  0  0  0
 22 23  2  0  0  0
 25 34  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 27 32  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 51  1  0  0  0
 29 30  2  0  0  0
 29 52  1  0  0  0
 30 31  1  0  0  0
 30 53  1  0  0  0
 31 32  2  0  0  0
 31 54  1  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 33 55  1  0  0  0
 34 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL575200

>  <PubChem CID>
45481628

>  <Formula>
C26H22N2O5S

>  <Molecular Weight>
474.531000

>  <IUPAC Name>
2-[[2-(naphthalen-2-ylsulfonylamino)benzoyl]amino]-3-phenylpropanoic acid

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C2=CC=CC=C2NS(=O)(=O)C3=CC4=CC=CC=C4C=C3

>  <Isomeric SMILES>
C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C2=CC=CC=C2NS(=O)(=O)C3=CC4=CC=CC=C4C=C3

>  <InChI Std. ID>
InChI=1S/C26H22N2O5S/c29-25(27-24(26(30)31)16-18-8-2-1-3-9-18)22-12-6-7-13-23(22)28-34(32,33)21-15-14-19-10-4-5-11-20(19)17-21/h1-15,17,24,28H,16H2,(H,27,29)(H,30,31)

>  <InChI Key>
AYZOLQXFBNCUDR-UHFFFAOYSA-N

