
 CHEMBL1643784

 50 53  0  0  0  0  0  0  0  0999 V2000
    3.8388    0.2667    0.8097 C   0  0  0  0  0
    2.8990    0.5054   -0.3096 N   0  0  0  0  0
    3.0282   -0.4170   -1.4931 C   0  0  0  0  0
    3.1778   -1.8933   -1.1089 C   0  0  0  0  0
    3.2130   -2.7623   -2.3676 C   0  0  0  0  0
    4.2097   -2.2510   -3.3616 C   0  0  0  0  0
    4.8889   -2.8976   -4.3850 C   0  0  0  0  0
    5.6666   -1.9030   -5.0646 C   0  0  0  0  0
    6.5388   -1.9290   -6.1737 C   0  0  0  0  0
    7.1654   -0.7473   -6.5764 C   0  0  0  0  0
    6.9573    0.4517   -5.9157 C   0  0  0  0  0
    6.1007    0.4902   -4.8230 C   0  0  0  0  0
    5.4596   -0.6862   -4.4115 C   0  0  0  0  0
    4.5832   -0.9279   -3.3807 N   0  0  0  0  0
    4.1902    0.0512   -2.3799 C   0  0  0  0  0
    5.9042    1.6475   -4.1775 F   0  0  0  0  0
    7.9946   -0.7780   -7.6292 F   0  0  0  0  0
    4.8402   -4.3541   -4.7229 C   0  0  0  0  0
    3.7769   -4.6669   -5.7402 C   0  0  0  0  0
    2.6090   -4.9399   -5.5082 O   0  0  0  0  0
    4.2254   -4.6143   -7.0117 O   0  0  0  0  0
    1.3017    0.9090    0.1392 S   0  0  0  0  0
    0.5333    1.1702   -1.0565 O   0  0  0  0  0
    0.8771   -0.0639    1.1237 O   0  0  0  0  0
    1.5246    2.4779    0.9501 C   0  0  0  0  0
    1.1100    2.6519    2.2746 C   0  0  0  0  0
    1.3191    3.8836    2.8973 C   0  0  0  0  0
    1.9346    4.9171    2.1943 C   0  0  0  0  0
    2.3441    4.7479    0.8746 C   0  0  0  0  0
    2.1370    3.5217    0.2427 C   0  0  0  0  0
    2.1370    6.0944    2.7997 F   0  0  0  0  0
    3.6934    0.9924    1.6141 H   0  0  0  0  0
    4.8686    0.3939    0.4650 H   0  0  0  0  0
    3.7212   -0.7338    1.2327 H   0  0  0  0  0
    2.1223   -0.3336   -2.1075 H   0  0  0  0  0
    4.1063   -2.0547   -0.5474 H   0  0  0  0  0
    2.3503   -2.2118   -0.4644 H   0  0  0  0  0
    3.4482   -3.7945   -2.0861 H   0  0  0  0  0
    2.2222   -2.7732   -2.8386 H   0  0  0  0  0
    6.7288   -2.8477   -6.7195 H   0  0  0  0  0
    7.4584    1.3540   -6.2462 H   0  0  0  0  0
    5.0913    0.2537   -1.7902 H   0  0  0  0  0
    3.9068    0.9734   -2.8995 H   0  0  0  0  0
    4.6441   -4.9604   -3.8312 H   0  0  0  0  0
    5.8093   -4.6999   -5.1021 H   0  0  0  0  0
    3.4279   -4.8010   -7.5505 H   0  0  0  0  0
    0.6293    1.8434    2.8212 H   0  0  0  0  0
    1.0065    4.0470    3.9243 H   0  0  0  0  0
    2.8187    5.5713    0.3494 H   0  0  0  0  0
    2.4506    3.3811   -0.7894 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2 22  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  2  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  7 18  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
 10 17  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 46  1  0  0  0
 22 25  1  0  0  0
 22 24  2  0  0  0
 22 23  2  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 47  1  0  0  0
 27 28  2  0  0  0
 27 48  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 49  1  0  0  0
 30 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1643784

>  <PubChem CID>
53323266

>  <Formula>
C21H19F3N2O4S

>  <Molecular Weight>
452.448000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN(C1CCC2=C(C3=CC(=CC(=C3N2C1)F)F)CC(=O)O)S(=O)(=O)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
CN([C@@H]1CCC2=C(C3=CC(=CC(=C3N2C1)F)F)CC(=O)O)S(=O)(=O)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C21H19F3N2O4S/c1-25(31(29,30)15-5-2-12(22)3-6-15)14-4-7-19-16(10-20(27)28)17-8-13(23)9-18(24)21(17)26(19)11-14/h2-3,5-6,8-9,14H,4,7,10-11H2,1H3,(H,27,28)/t14-/m1/s1

>  <InChI Key>
BPDFPUCEDRYHJW-CQSZACIVSA-N

