
 CHEMBL552211

 49 52  0  0  0  0  0  0  0  0999 V2000
    3.7581    0.1923    0.8997 C   0  0  0  0  0
    2.7103    0.1957   -0.1380 N   0  0  0  0  0
    2.9637   -0.5784   -1.3935 C   0  0  0  0  0
    3.1922   -2.0767   -1.0996 C   0  0  0  0  0
    3.3320   -2.8984   -2.3938 C   0  0  0  0  0
    4.2627   -2.2059   -3.3327 C   0  0  0  0  0
    4.6026   -0.8643   -3.2815 C   0  0  0  0  0
    4.1230    0.0541   -2.2080 C   0  0  0  0  0
    5.4727   -0.5966   -4.3707 C   0  0  0  0  0
    5.6364   -1.7957   -5.0607 C   0  0  0  0  0
    4.8950   -2.7625   -4.4193 N   0  0  0  0  0
    4.8632   -4.1499   -4.8456 C   0  0  0  0  0
    3.8088   -4.3996   -5.8869 C   0  0  0  0  0
    2.7542   -3.8080   -6.0438 O   0  0  0  0  0
    4.0862   -5.4836   -6.6472 O   0  0  0  0  0
    6.3903   -2.0015   -6.1608 N   0  0  0  0  0
    7.0257   -0.8857   -6.5844 C   0  0  0  0  0
    6.9493    0.3673   -5.9916 C   0  0  0  0  0
    6.1565    0.5297   -4.8561 C   0  0  0  0  0
    1.1074    0.3238    0.4134 S   0  0  0  0  0
    0.1960   -0.0958   -0.6274 O   0  0  0  0  0
    1.0386   -0.2339    1.7485 O   0  0  0  0  0
    0.9541    2.0959    0.5538 C   0  0  0  0  0
    1.1961    2.7271    1.7797 C   0  0  0  0  0
    1.0744    4.1147    1.8703 C   0  0  0  0  0
    0.6967    4.8476    0.7483 C   0  0  0  0  0
    0.4330    4.2214   -0.4665 C   0  0  0  0  0
    0.5598    2.8359   -0.5684 C   0  0  0  0  0
    0.5818    6.1788    0.8408 F   0  0  0  0  0
    3.5137    0.8848    1.7092 H   0  0  0  0  0
    4.7159    0.5276    0.4970 H   0  0  0  0  0
    3.8817   -0.8063    1.3266 H   0  0  0  0  0
    2.0788   -0.4997   -2.0384 H   0  0  0  0  0
    4.1056   -2.2028   -0.5045 H   0  0  0  0  0
    2.3677   -2.4815   -0.5009 H   0  0  0  0  0
    3.6879   -3.9025   -2.1429 H   0  0  0  0  0
    2.3511   -3.0001   -2.8735 H   0  0  0  0  0
    4.9814    0.2861   -1.5697 H   0  0  0  0  0
    3.7856    1.0042   -2.6402 H   0  0  0  0  0
    4.6761   -4.7864   -3.9778 H   0  0  0  0  0
    5.8520   -4.3985   -5.2459 H   0  0  0  0  0
    3.3296   -5.5307   -7.2698 H   0  0  0  0  0
    7.6404   -1.0292   -7.4701 H   0  0  0  0  0
    7.4985    1.2053   -6.4064 H   0  0  0  0  0
    6.0728    1.4938   -4.3666 H   0  0  0  0  0
    1.4802    2.1512    2.6570 H   0  0  0  0  0
    1.2672    4.6292    2.8065 H   0  0  0  0  0
    0.1292    4.8157   -1.3230 H   0  0  0  0  0
    0.3509    2.3411   -1.5148 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 11  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 19  1  0  0  0
  9 10  2  0  0  0
 10 16  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 42  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
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 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 46  1  0  0  0
 25 26  2  0  0  0
 25 47  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 48  1  0  0  0
 28 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL552211

>  <PubChem CID>
45270148

>  <Formula>
C20H20FN3O4S

>  <Molecular Weight>
417.455000

>  <IUPAC Name>
2-[(6R)-6-[(4-fluorophenyl)sulfonyl-methylamino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl]acetic acid

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN(C1CCC2=C(C1)C3=C(N2CC(=O)O)N=CC=C3)S(=O)(=O)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
CN([C@@H]1CCC2=C(C1)C3=C(N2CC(=O)O)N=CC=C3)S(=O)(=O)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C20H20FN3O4S/c1-23(29(27,28)15-7-4-13(21)5-8-15)14-6-9-18-17(11-14)16-3-2-10-22-20(16)24(18)12-19(25)26/h2-5,7-8,10,14H,6,9,11-12H2,1H3,(H,25,26)/t14-/m1/s1

>  <InChI Key>
DBIFFPLSGSBZGY-CQSZACIVSA-N

