
 CHEMBL1643772

 56 59  0  0  0  0  0  0  0  0999 V2000
    3.7770    0.2087    0.9038 C   0  0  0  0  0
    2.7999    0.3020   -0.1934 N   0  0  0  0  0
    3.0013   -0.5672   -1.3946 C   0  0  0  0  0
    3.2505   -2.0376   -1.0393 C   0  0  0  0  0
    3.3003   -2.8776   -2.3160 C   0  0  0  0  0
    4.2355   -2.2889   -3.3247 C   0  0  0  0  0
    4.9023   -2.8733   -4.3922 C   0  0  0  0  0
    5.6650   -1.8366   -5.0251 C   0  0  0  0  0
    5.4126   -0.6439   -4.3443 C   0  0  0  0  0
    4.5589   -0.9512   -3.3082 N   0  0  0  0  0
    4.1444   -0.0211   -2.2657 C   0  0  0  0  0
    5.9982    0.5761   -4.7245 C   0  0  0  0  0
    6.8523    0.5831   -5.8305 C   0  0  0  0  0
    7.1180   -0.5979   -6.5183 C   0  0  0  0  0
    6.5510   -1.8156   -6.1223 C   0  0  0  0  0
    8.2060   -0.5856   -7.9222 S   0  0  0  0  0
    8.5592    0.7984   -8.1965 O   0  0  0  0  0
    9.2328   -1.5769   -7.6721 O   0  0  0  0  0
    7.1923   -1.1482   -9.2640 C   0  0  0  0  0
    4.8659   -4.3135   -4.8037 C   0  0  0  0  0
    4.3075   -4.5000   -6.1916 C   0  0  0  0  0
    4.9356   -4.4734   -7.2394 O   0  0  0  0  0
    2.9714   -4.6934   -6.2080 O   0  0  0  0  0
    1.2383    0.8613    0.1581 S   0  0  0  0  0
    1.3284    1.8521    1.2089 O   0  0  0  0  0
    0.5800    1.1646   -1.0949 O   0  0  0  0  0
    0.4347   -0.5725    0.8475 C   0  0  0  0  0
   -0.3207   -1.4073    0.0140 C   0  0  0  0  0
   -1.0017   -2.4945    0.5641 C   0  0  0  0  0
   -0.9359   -2.7242    1.9351 C   0  0  0  0  0
   -0.2038   -1.8856    2.7711 C   0  0  0  0  0
    0.4839   -0.7984    2.2286 C   0  0  0  0  0
   -1.5993   -3.7622    2.4601 F   0  0  0  0  0
    3.4703    0.7900    1.7790 H   0  0  0  0  0
    4.7332    0.6258    0.5775 H   0  0  0  0  0
    3.9245   -0.8200    1.2355 H   0  0  0  0  0
    2.0935   -0.5345   -2.0109 H   0  0  0  0  0
    4.2033   -2.1492   -0.5062 H   0  0  0  0  0
    2.4684   -2.4235   -0.3773 H   0  0  0  0  0
    3.6075   -3.8972   -2.0598 H   0  0  0  0  0
    2.2990   -2.9406   -2.7585 H   0  0  0  0  0
    5.0422    0.1775   -1.6702 H   0  0  0  0  0
    3.8358    0.9135   -2.7471 H   0  0  0  0  0
    5.7986    1.4959   -4.1822 H   0  0  0  0  0
    7.3125    1.5208   -6.1378 H   0  0  0  0  0
    6.7914   -2.7355   -6.6488 H   0  0  0  0  0
    6.8669   -2.1717   -9.0716 H   0  0  0  0  0
    7.7933   -1.1217  -10.1754 H   0  0  0  0  0
    6.3342   -0.4806   -9.3679 H   0  0  0  0  0
    4.2764   -4.9204   -4.1075 H   0  0  0  0  0
    5.8773   -4.7358   -4.7861 H   0  0  0  0  0
    2.7544   -4.7613   -7.1619 H   0  0  0  0  0
   -0.3944   -1.2115   -1.0538 H   0  0  0  0  0
   -1.5952   -3.1540   -0.0627 H   0  0  0  0  0
   -0.1877   -2.0776    3.8399 H   0  0  0  0  0
    1.0330   -0.1264    2.8854 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
 10 11  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 13  2  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 46  1  0  0  0
 16 19  1  0  0  0
 16 18  2  0  0  0
 16 17  2  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 52  1  0  0  0
 24 27  1  0  0  0
 24 26  2  0  0  0
 24 25  2  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 53  1  0  0  0
 29 30  2  0  0  0
 29 54  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 55  1  0  0  0
 32 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1643772

>  <PubChem CID>
53326879

>  <Formula>
C22H23FN2O6S2

>  <Molecular Weight>
494.552000

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

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C22H23FN2O6S2/c1-24(33(30,31)16-6-3-14(23)4-7-16)15-5-9-20-19(12-22(26)27)18-11-17(32(2,28)29)8-10-21(18)25(20)13-15/h3-4,6-8,10-11,15H,5,9,12-13H2,1-2H3,(H,26,27)/t15-/m1/s1

>  <InChI Key>
BEMUNJONNGSREM-OAHLLOKOSA-N

