
 CHEMBL1778514

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.8097   -0.4779    2.3433 C   0  0  0  0  0
    2.2941   -0.4599    0.9671 N   0  0  0  0  0
    3.0465   -1.6411    0.4770 C   0  0  0  0  0
    2.3926   -2.9688    0.8977 C   0  0  0  0  0
    3.1686   -4.1387    0.3064 C   0  0  0  0  0
    4.5962   -4.0664    0.7305 C   0  0  0  0  0
    5.5092   -5.0678    1.0179 C   0  0  0  0  0
    6.7208   -4.4213    1.4261 C   0  0  0  0  0
    7.9773   -4.8917    1.8640 C   0  0  0  0  0
    8.9822   -3.9779    2.1987 C   0  0  0  0  0
    8.7539   -2.6090    2.1003 C   0  0  0  0  0
    7.5169   -2.1158    1.6754 C   0  0  0  0  0
    6.5131   -3.0417    1.3485 C   0  0  0  0  0
    5.2115   -2.8558    0.9362 N   0  0  0  0  0
    4.5409   -1.5659    0.8569 C   0  0  0  0  0
    5.2814   -6.5438    0.9333 C   0  0  0  0  0
    4.8309   -7.1340    2.2419 C   0  0  0  0  0
    5.4538   -7.9340    2.9260 O   0  0  0  0  0
    3.5950   -6.7444    2.6241 O   0  0  0  0  0
    2.2100    0.6579    0.1406 C   0  0  0  0  0
    2.8794    0.7511   -0.8913 O   0  0  0  0  0
    1.2151    1.7538    0.5088 C   0  0  0  0  0
    1.8217    2.9283    1.2415 C   0  0  0  0  0
    1.3499    3.2920    2.5144 C   0  0  0  0  0
    1.9003    4.3851    3.1869 C   0  0  0  0  0
    2.9087    5.1324    2.5857 C   0  0  0  0  0
    3.3741    4.7974    1.3185 C   0  0  0  0  0
    2.8325    3.6987    0.6468 C   0  0  0  0  0
    3.4467    6.1879    3.2133 F   0  0  0  0  0
    1.3184    4.7895    4.7564 Cl  0  0  0  0  0
    0.8449   -0.9903    2.3669 H   0  0  0  0  0
    1.6951    0.5263    2.7449 H   0  0  0  0  0
    2.5259   -1.0028    2.9826 H   0  0  0  0  0
    3.0013   -1.6173   -0.6208 H   0  0  0  0  0
    2.3722   -3.0663    1.9911 H   0  0  0  0  0
    1.3508   -3.0025    0.5558 H   0  0  0  0  0
    2.7117   -5.0770    0.6378 H   0  0  0  0  0
    3.1135   -4.1199   -0.7883 H   0  0  0  0  0
    8.1677   -5.9575    1.9499 H   0  0  0  0  0
    9.9476   -4.3426    2.5389 H   0  0  0  0  0
    9.5469   -1.9116    2.3606 H   0  0  0  0  0
    7.3474   -1.0465    1.6045 H   0  0  0  0  0
    4.6672   -1.0946    1.8400 H   0  0  0  0  0
    5.0861   -0.9602    0.1218 H   0  0  0  0  0
    6.2077   -7.0502    0.6336 H   0  0  0  0  0
    4.5403   -6.7910    0.1655 H   0  0  0  0  0
    3.4648   -7.1986    3.4839 H   0  0  0  0  0
    0.3759    1.3244    1.0681 H   0  0  0  0  0
    0.7681    2.1194   -0.4255 H   0  0  0  0  0
    0.5520    2.7239    2.9871 H   0  0  0  0  0
    4.1554    5.3954    0.8589 H   0  0  0  0  0
    3.2029    3.4489   -0.3477 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2 20  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  7 16  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 47  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 22 49  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 51  1  0  0  0
 28 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1778514

>  <PubChem CID>
54587621

>  <Formula>
C23H22ClFN2O3

>  <Molecular Weight>
428.888000

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

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C1CCC2=C(C3=CC=CC=C3N2C1)CC(=O)O)C(=O)CC4=CC(=C(C=C4)F)Cl

>  <Isomeric SMILES>
CN([C@@H]1CCC2=C(C3=CC=CC=C3N2C1)CC(=O)O)C(=O)CC4=CC(=C(C=C4)F)Cl

>  <InChI Std. ID>
InChI=1S/C23H22ClFN2O3/c1-26(22(28)11-14-6-8-19(25)18(24)10-14)15-7-9-21-17(12-23(29)30)16-4-2-3-5-20(16)27(21)13-15/h2-6,8,10,15H,7,9,11-13H2,1H3,(H,29,30)/t15-/m1/s1

>  <InChI Key>
ASVRWAPQHQZMQU-OAHLLOKOSA-N

