
 CHEMBL179036

 50 53  0  0  0  0  0  0  0  0999 V2000
    3.9315    0.2318    0.8300 C   0  0  0  0  0
    2.8623    0.2541   -0.1804 N   0  0  0  0  0
    3.0465   -0.5351   -1.4333 C   0  0  0  0  0
    3.2952   -2.0277   -1.1193 C   0  0  0  0  0
    3.4021   -2.8722   -2.3995 C   0  0  0  0  0
    4.3239   -2.2015   -3.3627 C   0  0  0  0  0
    4.6478   -0.8598   -3.3537 C   0  0  0  0  0
    4.1569    0.0926   -2.3142 C   0  0  0  0  0
    5.5375   -0.6223   -4.4351 C   0  0  0  0  0
    6.1966    0.5256   -4.9199 C   0  0  0  0  0
    7.0536    0.4180   -6.0189 C   0  0  0  0  0
    7.2647   -0.8131   -6.6307 C   0  0  0  0  0
    6.6228   -1.9666   -6.1690 C   0  0  0  0  0
    5.7548   -1.8504   -5.0701 C   0  0  0  0  0
    5.0010   -2.7982   -4.3983 N   0  0  0  0  0
    4.9289   -4.2070   -4.7475 C   0  0  0  0  0
    5.9594   -5.0185   -4.0104 C   0  0  0  0  0
    7.1705   -4.8810   -4.0410 O   0  0  0  0  0
    5.4152   -6.0131   -3.2753 O   0  0  0  0  0
    1.3099    0.7052    0.3094 S   0  0  0  0  0
    0.3630    0.4352   -0.7517 O   0  0  0  0  0
    1.0962    0.2133    1.6532 O   0  0  0  0  0
    1.4927    2.4783    0.4034 C   0  0  0  0  0
    1.2607    3.2539   -0.7395 C   0  0  0  0  0
    1.4081    4.6398   -0.6681 C   0  0  0  0  0
    1.7801    5.2314    0.5362 C   0  0  0  0  0
    1.9952    4.4656    1.6789 C   0  0  0  0  0
    1.8397    3.0805    1.6192 C   0  0  0  0  0
    1.9310    6.5603    0.5978 F   0  0  0  0  0
    3.6866    0.8544    1.6941 H   0  0  0  0  0
    4.8610    0.6326    0.4193 H   0  0  0  0  0
    4.1054   -0.7816    1.1987 H   0  0  0  0  0
    2.1282   -0.4877   -2.0315 H   0  0  0  0  0
    4.2285   -2.1418   -0.5537 H   0  0  0  0  0
    2.4911   -2.4234   -0.4873 H   0  0  0  0  0
    3.7549   -3.8754   -2.1396 H   0  0  0  0  0
    2.4125   -2.9735   -2.8607 H   0  0  0  0  0
    5.0194    0.3923   -1.7099 H   0  0  0  0  0
    3.7717    1.0054   -2.7850 H   0  0  0  0  0
    6.0448    1.4886   -4.4420 H   0  0  0  0  0
    7.5641    1.3025   -6.3908 H   0  0  0  0  0
    7.9446   -0.8828   -7.4766 H   0  0  0  0  0
    6.8131   -2.9219   -6.6474 H   0  0  0  0  0
    5.0751   -4.3268   -5.8247 H   0  0  0  0  0
    3.9185   -4.5626   -4.5199 H   0  0  0  0  0
    6.1895   -6.4422   -2.8500 H   0  0  0  0  0
    0.9676    2.7880   -1.6778 H   0  0  0  0  0
    1.2347    5.2626   -1.5404 H   0  0  0  0  0
    2.2785    4.9538    2.6065 H   0  0  0  0  0
    1.9956    2.4814    2.5136 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2 20  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6 15  1  0  0  0
  6  7  2  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 14  2  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 46  1  0  0  0
 20 23  1  0  0  0
 20 22  2  0  0  0
 20 21  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
 25 48  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 49  1  0  0  0
 28 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL179036

>  <PubChem CID>
25817650

>  <Formula>
C21H21FN2O4S

>  <Molecular Weight>
416.467000

>  <IUPAC Name>
2-[(3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(C1CCC2=C(C1)C3=CC=CC=C3N2CC(=O)O)S(=O)(=O)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
CN([C@@H]1CCC2=C(C1)C3=CC=CC=C3N2CC(=O)O)S(=O)(=O)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C21H21FN2O4S/c1-23(29(27,28)16-9-6-14(22)7-10-16)15-8-11-20-18(12-15)17-4-2-3-5-19(17)24(20)13-21(25)26/h2-7,9-10,15H,8,11-13H2,1H3,(H,25,26)/t15-/m1/s1

>  <InChI Key>
CANCTKXGRVNXFP-OAHLLOKOSA-N

