
 CHEMBL1778505

 52 55  0  0  0  0  0  0  0  0999 V2000
    2.0751   -0.3560    2.1427 C   0  0  0  0  0
    2.2622   -0.4221    0.6946 N   0  0  0  0  0
    3.0347   -1.5589    0.1363 C   0  0  0  0  0
    2.3614   -2.9059    0.4521 C   0  0  0  0  0
    3.2056   -4.0574   -0.0783 C   0  0  0  0  0
    4.5753   -3.9848    0.5035 C   0  0  0  0  0
    5.4425   -4.9757    0.9336 C   0  0  0  0  0
    6.6382   -4.3191    1.3735 C   0  0  0  0  0
    7.8631   -4.7765    1.9047 C   0  0  0  0  0
    8.8572   -3.8544    2.2495 C   0  0  0  0  0
    8.6501   -2.4907    2.0698 C   0  0  0  0  0
    7.4457   -2.0105    1.5485 C   0  0  0  0  0
    6.4527   -2.9444    1.2104 C   0  0  0  0  0
    5.1815   -2.7708    0.7091 N   0  0  0  0  0
    4.5285   -1.4841    0.5281 C   0  0  0  0  0
    5.1887   -6.4493    0.9559 C   0  0  0  0  0
    5.6873   -7.1410   -0.2835 C   0  0  0  0  0
    6.5735   -7.9819   -0.3295 O   0  0  0  0  0
    5.0218   -6.7969   -1.4056 O   0  0  0  0  0
    1.9076    0.6290   -0.1495 C   0  0  0  0  0
    2.2280    0.6439   -1.3410 O   0  0  0  0  0
    1.0954    1.7811    0.4338 C   0  0  0  0  0
    1.9151    2.8747    1.0814 C   0  0  0  0  0
    1.3908    3.5743    2.1795 C   0  0  0  0  0
    2.1107    4.6146    2.7703 C   0  0  0  0  0
    3.3583    4.9740    2.2664 C   0  0  0  0  0
    3.8825    4.2999    1.1662 C   0  0  0  0  0
    3.1618    3.2631    0.5704 C   0  0  0  0  0
    1.0055   -0.3750    2.3667 H   0  0  0  0  0
    2.5156    0.5665    2.5273 H   0  0  0  0  0
    2.5583   -1.1969    2.6460 H   0  0  0  0  0
    3.0111   -1.4769   -0.9588 H   0  0  0  0  0
    2.2161   -3.0345    1.5308 H   0  0  0  0  0
    1.3637   -2.9371   -0.0029 H   0  0  0  0  0
    2.7230   -5.0073    0.1736 H   0  0  0  0  0
    3.2742   -4.0086   -1.1720 H   0  0  0  0  0
    8.0404   -5.8388    2.0463 H   0  0  0  0  0
    9.7996   -4.2097    2.6589 H   0  0  0  0  0
    9.4349   -1.7875    2.3384 H   0  0  0  0  0
    7.2930   -0.9449    1.4111 H   0  0  0  0  0
    4.6602   -0.9401    1.4705 H   0  0  0  0  0
    5.0893   -0.9431   -0.2439 H   0  0  0  0  0
    4.1230   -6.6739    1.0746 H   0  0  0  0  0
    5.6888   -6.9017    1.8208 H   0  0  0  0  0
    5.4765   -7.3001   -2.1123 H   0  0  0  0  0
    0.3560    1.3806    1.1357 H   0  0  0  0  0
    0.5147    2.2257   -0.3848 H   0  0  0  0  0
    0.4118    3.3196    2.5797 H   0  0  0  0  0
    1.6935    5.1513    3.6186 H   0  0  0  0  0
    3.9167    5.7872    2.7224 H   0  0  0  0  0
    4.8496    4.5882    0.7618 H   0  0  0  0  0
    3.5839    2.7698   -0.3035 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  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 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  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 37  1  0  0  0
 10 11  2  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 45  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
 25 49  1  0  0  0
 26 27  1  0  0  0
 26 50  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>
CHEMBL1778505

>  <PubChem CID>
54582728

>  <Formula>
C23H24N2O3

>  <Molecular Weight>
376.456000

>  <IUPAC Name>
2-[(7R)-7-[methyl-(2-phenylacetyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C23H24N2O3/c1-24(22(26)13-16-7-3-2-4-8-16)17-11-12-21-19(14-23(27)28)18-9-5-6-10-20(18)25(21)15-17/h2-10,17H,11-15H2,1H3,(H,27,28)/t17-/m1/s1

>  <InChI Key>
APOZPXDYEILLTC-QGZVFWFLSA-N

