
 carboxylic acid agonist, 44

 44 45  0  0  0  0  0  0  0  0999 V2000
    4.2703    6.0367    2.1368 C   0  0  0  0  0
    5.0770    4.6025    2.8147 S   0  0  0  0  0
    6.4755    4.6230    2.4501 O   0  0  0  0  0
    4.6668    4.4826    4.1984 O   0  0  0  0  0
    4.2774    3.3486    2.0034 N   0  0  0  0  0
    4.8826    2.8666    0.8060 C   0  0  0  0  0
    4.5460    3.4537   -0.4115 C   0  0  0  0  0
    5.1711    3.0272   -1.5811 C   0  0  0  0  0
    6.1433    2.0271   -1.5280 C   0  0  0  0  0
    6.5044    1.4424   -0.3048 C   0  0  0  0  0
    5.8574    1.8690    0.8656 C   0  0  0  0  0
    7.5598    0.3621   -0.2466 C   0  0  0  0  0
    6.9618   -0.9632   -0.3625 N   0  0  0  0  0
    6.6104   -1.5033   -1.6019 C   0  0  0  0  0
    5.6546   -2.5289   -1.6385 C   0  0  0  0  0
    5.2879   -3.1490   -2.8385 C   0  0  0  0  0
    5.8905   -2.7717   -4.0400 C   0  0  0  0  0
    6.8875   -1.7935   -4.0092 C   0  0  0  0  0
    7.2523   -1.1840   -2.8021 C   0  0  0  0  0
    5.5088   -3.4361   -5.3368 C   0  0  0  0  0
    6.4406   -4.5900   -5.6748 C   0  0  0  0  0
    6.0268   -5.2059   -6.9755 C   0  0  0  0  0
    5.1955   -6.0859   -7.1254 O   0  0  0  0  0
    6.6396   -4.6490   -8.0365 O   0  0  0  0  0
    3.1934    5.9444    2.2883 H   0  0  0  0  0
    4.5146    6.1201    1.0770 H   0  0  0  0  0
    4.6448    6.9141    2.6689 H   0  0  0  0  0
    4.0295    2.6266    2.6828 H   0  0  0  0  0
    3.7885    4.2295   -0.4617 H   0  0  0  0  0
    4.9031    3.4718   -2.5361 H   0  0  0  0  0
    6.6198    1.7054   -2.4512 H   0  0  0  0  0
    6.1355    1.4388    1.8245 H   0  0  0  0  0
    8.0637    0.4183    0.7268 H   0  0  0  0  0
    8.3524    0.5452   -0.9797 H   0  0  0  0  0
    6.2292   -1.1024    0.3278 H   0  0  0  0  0
    5.1745   -2.8571   -0.7196 H   0  0  0  0  0
    4.5318   -3.9306   -2.8205 H   0  0  0  0  0
    7.3998   -1.5019   -4.9235 H   0  0  0  0  0
    8.0564   -0.4567   -2.8320 H   0  0  0  0  0
    5.5158   -2.6889   -6.1414 H   0  0  0  0  0
    4.4709   -3.7900   -5.2798 H   0  0  0  0  0
    6.4146   -5.3688   -4.9034 H   0  0  0  0  0
    7.4851   -4.2641   -5.7469 H   0  0  0  0  0
    6.2680   -5.1280   -8.8071 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  8  9  2  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 16 17  2  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 21 43  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 44  1  0  0  0
M  END

>  <Chemical Name>
carboxylic acid agonist, 44

>  <PubChem CID>
24825508

>  <Formula>
C17H20N2O4S

>  <Molecular Weight>
348.417000

>  <IUPAC Name>
3-[4-[[3-(methanesulfonamido)phenyl]methylamino]phenyl]propanoic acid

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CS(=O)(=O)NC1=CC=CC(=C1)CNC2=CC=C(C=C2)CCC(=O)O

>  <Isomeric SMILES>
CS(=O)(=O)NC1=CC=CC(=C1)CNC2=CC=C(C=C2)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C17H20N2O4S/c1-24(22,23)19-16-4-2-3-14(11-16)12-18-15-8-5-13(6-9-15)7-10-17(20)21/h2-6,8-9,11,18-19H,7,10,12H2,1H3,(H,20,21)

>  <InChI Key>
BKWPLPOBVTZXQN-UHFFFAOYSA-N

