
 CHEMBL1643775

 53 56  0  0  0  0  0  0  0  0999 V2000
    2.0216   -0.2801    0.8555 C   0  0  0  0  0
    3.1778    0.1529    0.0118 N   0  0  0  0  0
    3.1529   -0.5461   -1.3561 C   0  0  0  0  0
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    4.9045   -2.8845   -4.4878 C   0  0  0  0  0
    5.7079   -1.8651   -5.0982 C   0  0  0  0  0
    5.5021   -0.6832   -4.3880 C   0  0  0  0  0
    4.6253   -0.9795   -3.3693 N   0  0  0  0  0
    4.2942   -0.0754   -2.2800 C   0  0  0  0  0
    6.1456    0.5201   -4.7233 C   0  0  0  0  0
    7.0252    0.5285   -5.8183 C   0  0  0  0  0
    7.2487   -0.6534   -6.5361 C   0  0  0  0  0
    6.6011   -1.8464   -6.1891 C   0  0  0  0  0
    7.7351    1.7983   -6.2227 C   0  0  0  0  0
    9.0898    1.6931   -6.1209 F   0  0  0  0  0
    7.4859    2.1459   -7.5167 F   0  0  0  0  0
    7.3899    2.8841   -5.4751 F   0  0  0  0  0
    4.8434   -4.3179   -4.9065 C   0  0  0  0  0
    3.8106   -4.5512   -5.9748 C   0  0  0  0  0
    2.6195   -4.7640   -5.7988 O   0  0  0  0  0
    4.3160   -4.5002   -7.2248 O   0  0  0  0  0
    3.3582    1.8731   -0.0387 S   0  0  0  0  0
    4.5845    2.2073   -0.7282 O   0  0  0  0  0
    2.0833    2.4084   -0.4690 O   0  0  0  0  0
    3.6188    2.3178    1.6628 C   0  0  0  0  0
    4.7196    1.7818    2.3426 C   0  0  0  0  0
    4.9363    2.1340    3.6748 C   0  0  0  0  0
    4.0598    3.0142    4.3044 C   0  0  0  0  0
    2.9686    3.5537    3.6280 C   0  0  0  0  0
    2.7433    3.2077    2.2954 C   0  0  0  0  0
    4.2713    3.3501    5.5833 F   0  0  0  0  0
    1.8221    0.4082    1.6792 H   0  0  0  0  0
    2.2574   -1.2425    1.3195 H   0  0  0  0  0
    1.1085   -0.3738    0.2604 H   0  0  0  0  0
    2.1921   -0.3169   -1.8377 H   0  0  0  0  0
    4.1753   -2.3181   -0.6204 H   0  0  0  0  0
    2.4221   -2.4479   -0.5428 H   0  0  0  0  0
    3.3673   -3.8867   -2.3123 H   0  0  0  0  0
    2.2101   -2.7135   -2.9402 H   0  0  0  0  0
    5.2261    0.0371   -1.7136 H   0  0  0  0  0
    4.0235    0.8793   -2.7439 H   0  0  0  0  0
    5.9658    1.4265   -4.1488 H   0  0  0  0  0
    7.9363   -0.6539   -7.3811 H   0  0  0  0  0
    6.7879   -2.7500   -6.7630 H   0  0  0  0  0
    4.6046   -4.9693   -4.0582 H   0  0  0  0  0
    5.8196   -4.6603   -5.2698 H   0  0  0  0  0
    3.5320   -4.6197   -7.8006 H   0  0  0  0  0
    5.4049    1.1034    1.8389 H   0  0  0  0  0
    5.7834    1.7356    4.2247 H   0  0  0  0  0
    2.3063    4.2436    4.1422 H   0  0  0  0  0
    1.8973    3.6352    1.7615 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2 24  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 11  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 20  1  0  0  0
  8  9  2  0  0  0
  8 15  1  0  0  0
  9 12  1  0  0  0
  9 10  1  0  0  0
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 21 22  2  0  0  0
 23 49  1  0  0  0
 24 27  1  0  0  0
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 27 28  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1643775

>  <PubChem CID>
53324589

>  <Formula>
C22H20F4N2O4S

>  <Molecular Weight>
484.466000

>  <IUPAC Name>
2-[(7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-3-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CN(C1CCC2=C(C3=C(N2C1)C=C(C=C3)C(F)(F)F)CC(=O)O)S(=O)(=O)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
CN([C@@H]1CCC2=C(C3=C(N2C1)C=C(C=C3)C(F)(F)F)CC(=O)O)S(=O)(=O)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C22H20F4N2O4S/c1-27(33(31,32)16-6-3-14(23)4-7-16)15-5-9-19-18(11-21(29)30)17-8-2-13(22(24,25)26)10-20(17)28(19)12-15/h2-4,6-8,10,15H,5,9,11-12H2,1H3,(H,29,30)/t15-/m1/s1

>  <InChI Key>
BAURARYTOUFKMG-OAHLLOKOSA-N

