
 CHEMBL115805

 52 54  0  0  0  0  0  0  0  0999 V2000
    4.1481    0.3791    5.9536 C   0  0  0  0  0
    5.3694   -0.1891    5.5872 C   0  0  0  0  0
    5.7095   -0.3041    4.2396 C   0  0  0  0  0
    4.8117    0.1415    3.2644 C   0  0  0  0  0
    3.5919    0.7193    3.6249 C   0  0  0  0  0
    3.2630    0.8364    4.9755 C   0  0  0  0  0
    5.2514   -0.0075    1.5487 S   0  0  0  0  0
    4.1330    0.4821    0.7638 O   0  0  0  0  0
    6.5738    0.5704    1.4049 O   0  0  0  0  0
    5.3679   -1.7631    1.2895 C   0  0  0  0  0
    5.7056   -2.0650   -0.1630 C   0  0  0  0  0
    5.9448   -3.5406   -0.3659 C   0  0  0  0  0
    7.2186   -4.0796   -0.1372 C   0  0  0  0  0
    7.4642   -5.4518   -0.2845 C   0  0  0  0  0
    6.4083   -6.2772   -0.7015 C   0  0  0  0  0
    5.1235   -5.7599   -0.9291 C   0  0  0  0  0
    4.9014   -4.3884   -0.7541 C   0  0  0  0  0
    4.0004   -6.6629   -1.3832 C   0  0  0  0  0
    3.6273   -7.7069   -0.3329 C   0  0  0  0  0
    2.4840   -8.5595   -0.8043 C   0  0  0  0  0
    1.8714   -8.4667   -1.8535 O   0  0  0  0  0
    2.1647   -9.5118    0.0941 O   0  0  0  0  0
    8.8445   -6.0501   -0.0995 C   0  0  0  0  0
    9.6963   -5.4153    0.9692 C   0  0  0  0  0
    9.5338   -5.7461    2.3110 C   0  0  0  0  0
   10.2504   -5.1995    3.3197 N   0  0  0  0  0
   11.1706   -4.2726    2.9774 C   0  0  0  0  0
   11.4064   -3.8667    1.6751 C   0  0  0  0  0
   10.6586   -4.4495    0.6573 C   0  0  0  0  0
    3.8896    0.4757    7.0056 H   0  0  0  0  0
    6.0598   -0.5327    6.3541 H   0  0  0  0  0
    6.6733   -0.7259    3.9641 H   0  0  0  0  0
    2.9007    1.0881    2.8701 H   0  0  0  0  0
    2.3192    1.2912    5.2673 H   0  0  0  0  0
    4.4077   -2.2083    1.5704 H   0  0  0  0  0
    6.1443   -2.1454    1.9601 H   0  0  0  0  0
    6.5981   -1.5093   -0.4784 H   0  0  0  0  0
    4.8997   -1.7239   -0.8248 H   0  0  0  0  0
    8.0247   -3.4096    0.1566 H   0  0  0  0  0
    6.5913   -7.3388   -0.8611 H   0  0  0  0  0
    3.9113   -3.9731   -0.9352 H   0  0  0  0  0
    4.2998   -7.1505   -2.3201 H   0  0  0  0  0
    3.1163   -6.0607   -1.6310 H   0  0  0  0  0
    3.3311   -7.2153    0.6006 H   0  0  0  0  0
    4.4782   -8.3663   -0.1285 H   0  0  0  0  0
    1.4186   -9.9941   -0.3207 H   0  0  0  0  0
    9.3676   -6.0068   -1.0634 H   0  0  0  0  0
    8.7510   -7.1180    0.1414 H   0  0  0  0  0
    8.7993   -6.4832    2.6255 H   0  0  0  0  0
   11.7324   -3.8492    3.8049 H   0  0  0  0  0
   12.1534   -3.1108    1.4575 H   0  0  0  0  0
   10.8195   -4.1409   -0.3727 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6 34  1  0  0  0
  7 10  1  0  0  0
  7  9  2  0  0  0
  7  8  2  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 14 23  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 50  1  0  0  0
 28 29  2  0  0  0
 28 51  1  0  0  0
 29 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL115805

>  <PubChem CID>
10549479

>  <Formula>
C23H23NO4S

>  <Molecular Weight>
409.500000

>  <IUPAC Name>
3-[3-[2-(benzenesulfonyl)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)S(=O)(=O)CCC2=CC(=CC(=C2)CCC(=O)O)CC3=CN=CC=C3

>  <Isomeric SMILES>
C1=CC=C(C=C1)S(=O)(=O)CCC2=CC(=CC(=C2)CCC(=O)O)CC3=CN=CC=C3

>  <InChI Std. ID>
InChI=1S/C23H23NO4S/c25-23(26)9-8-18-13-19(10-12-29(27,28)22-6-2-1-3-7-22)15-21(14-18)16-20-5-4-11-24-17-20/h1-7,11,13-15,17H,8-10,12,16H2,(H,25,26)

>  <InChI Key>
HOJVQVXWXVDWQZ-UHFFFAOYSA-N

