
 CHEMBL115131

 57 57  0  0  0  0  0  0  0  0999 V2000
    4.2067   -2.3782   -3.6039 C   0  0  0  0  0
    4.8577   -1.7936   -2.3604 C   0  0  0  0  0
    5.4237   -0.3997   -2.6289 C   0  0  0  0  0
    6.0871    0.1843   -1.3801 C   0  0  0  0  0
    6.6373    1.5845   -1.6526 C   0  0  0  0  0
    7.3159    2.1754   -0.4150 C   0  0  0  0  0
    7.8419    3.5818   -0.7029 C   0  0  0  0  0
    8.5312    4.1943    0.5192 C   0  0  0  0  0
    9.0317    5.5836    0.2098 C   0  0  0  0  0
    8.1843    6.6894    0.3492 C   0  0  0  0  0
    8.6175    7.9651   -0.0180 C   0  0  0  0  0
    9.9062    8.1572   -0.5305 C   0  0  0  0  0
   10.7591    7.0538   -0.6553 C   0  0  0  0  0
   10.3254    5.7780   -0.2887 C   0  0  0  0  0
   10.3424    9.5191   -1.0151 C   0  0  0  0  0
    9.9633    9.7152   -2.4885 C   0  0  0  0  0
   10.3099   11.1121   -3.0357 C   0  0  0  0  0
   11.8268   11.3284   -3.1638 C   0  0  0  0  0
   12.1941   12.7350   -3.6300 C   0  0  0  0  0
   13.9665   12.9228   -3.7528 S   0  0  0  0  0
   14.5598   12.8694   -2.4386 O   0  0  0  0  0
   14.4601   12.1460   -4.8670 O   0  0  0  0  0
   13.9896   14.4578   -4.2517 O   0  0  0  0  0
    9.6509   11.2443   -4.3370 N   0  0  0  0  0
    3.8052   -3.3735   -3.3894 H   0  0  0  0  0
    4.9317   -2.4727   -4.4186 H   0  0  0  0  0
    3.3822   -1.7463   -3.9493 H   0  0  0  0  0
    5.6584   -2.4629   -2.0251 H   0  0  0  0  0
    4.1158   -1.7452   -1.5549 H   0  0  0  0  0
    4.6176    0.2653   -2.9623 H   0  0  0  0  0
    6.1566   -0.4514   -3.4434 H   0  0  0  0  0
    6.9009   -0.4744   -1.0537 H   0  0  0  0  0
    5.3579    0.2290   -0.5621 H   0  0  0  0  0
    5.8198    2.2425   -1.9719 H   0  0  0  0  0
    7.3574    1.5414   -2.4791 H   0  0  0  0  0
    8.1444    1.5277   -0.1040 H   0  0  0  0  0
    6.6015    2.2121    0.4161 H   0  0  0  0  0
    7.0091    4.2228   -1.0197 H   0  0  0  0  0
    8.5453    3.5434   -1.5446 H   0  0  0  0  0
    9.3694    3.5629    0.8393 H   0  0  0  0  0
    7.8379    4.2356    1.3685 H   0  0  0  0  0
    7.1712    6.5600    0.7230 H   0  0  0  0  0
    7.9328    8.8049    0.0758 H   0  0  0  0  0
   11.7610    7.1767   -1.0600 H   0  0  0  0  0
   10.9974    4.9324   -0.4156 H   0  0  0  0  0
   11.4232    9.6201   -0.8672 H   0  0  0  0  0
    9.8738   10.2945   -0.3964 H   0  0  0  0  0
    8.8812    9.5500   -2.5915 H   0  0  0  0  0
   10.4484    8.9431   -3.1017 H   0  0  0  0  0
    9.8883   11.8696   -2.3643 H   0  0  0  0  0
   12.2546   10.5878   -3.8519 H   0  0  0  0  0
   12.3080   11.1534   -2.1947 H   0  0  0  0  0
   11.8358   13.4855   -2.9191 H   0  0  0  0  0
   11.7900   12.9524   -4.6235 H   0  0  0  0  0
   14.5333   14.5035   -5.0687 H   0  0  0  0  0
   10.0412   10.5817   -5.0071 H   0  0  0  0  0
    9.7634   12.1753   -4.7289 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  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 44  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL115131

>  <PubChem CID>
10309022

>  <Formula>
C19H33NO3S

>  <Molecular Weight>
355.537000

>  <IUPAC Name>
3-amino-5-(4-octylphenyl)pentane-1-sulfonic acid

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCCCC1=CC=C(C=C1)CCC(CCS(=O)(=O)O)N

>  <Isomeric SMILES>
CCCCCCCCC1=CC=C(C=C1)CCC(CCS(=O)(=O)O)N

>  <InChI Std. ID>
InChI=1S/C19H33NO3S/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20)15-16-24(21,22)23/h9-12,19H,2-8,13-16,20H2,1H3,(H,21,22,23)

>  <InChI Key>
ATISRFOLHJLTMH-UHFFFAOYSA-N

