
 CHEMBL3403619

 61 65  0  0  0  0  0  0  0  0999 V2000
    1.1645    2.6821    1.1679 C   0  0  0  0  0
    1.9572    2.0130    2.2779 C   0  0  0  0  0
    2.4577    0.6898    1.6960 C   0  0  0  0  0
    1.7031    0.4712    0.3658 C   0  0  0  0  0
    0.5757    1.5122    0.3961 C   0  0  0  0  0
    2.5183    0.5835   -0.9191 C   0  0  0  0  0
    2.1378   -0.1078   -2.0968 C   0  0  0  0  0
    2.9602   -0.0169   -3.2424 C   0  0  0  0  0
    4.1185    0.7672   -3.2632 C   0  0  0  0  0
    4.4490    1.4958   -2.1231 C   0  0  0  0  0
    3.6592    1.4086   -0.9742 C   0  0  0  0  0
    5.0180    0.7707   -4.4736 C   0  0  0  0  0
    5.1779    2.0983   -4.9724 O   0  0  0  0  0
    5.8742    2.2041   -6.1514 C   0  0  0  0  0
    6.5503    1.1523   -6.7811 C   0  0  0  0  0
    7.1874    1.3732   -8.0168 C   0  0  0  0  0
    7.1599    2.6523   -8.5739 C   0  0  0  0  0
    6.5219    3.7280   -7.9468 C   0  0  0  0  0
    5.8761    3.4748   -6.7289 C   0  0  0  0  0
    7.8538    2.5949   -9.7653 N   0  0  0  0  0
    8.2546    1.3064  -10.0041 C   0  0  0  0  0
    7.9099    0.5431   -8.9104 C   0  0  0  0  0
    8.3040   -0.8882   -8.8082 C   0  0  0  0  0
    8.8145   -1.4116  -10.1711 C   0  0  0  0  0
    9.6585   -0.4464  -10.9083 N   0  0  0  0  0
    8.9535    0.8229  -11.2358 C   0  0  0  0  0
    7.9815    0.6258  -12.4083 C   0  0  0  0  0
    7.3451    1.8972  -12.8960 C   0  0  0  0  0
    6.2066    2.0048  -13.3209 O   0  0  0  0  0
    8.1781    2.9537  -12.9508 O   0  0  0  0  0
    0.9114   -0.9936   -2.2265 C   0  0  0  0  0
    0.2918   -0.8433   -3.4348 F   0  0  0  0  0
    1.2272   -2.3173   -2.1438 F   0  0  0  0  0
   -0.0661   -0.7842   -1.3042 F   0  0  0  0  0
    0.3919    3.3510    1.5581 H   0  0  0  0  0
    1.8282    3.2732    0.5273 H   0  0  0  0  0
    1.3009    1.8109    3.1332 H   0  0  0  0  0
    2.7768    2.6440    2.6344 H   0  0  0  0  0
    3.5472    0.6763    1.5968 H   0  0  0  0  0
    2.2127   -0.1167    2.3989 H   0  0  0  0  0
    1.2951   -0.5447    0.4113 H   0  0  0  0  0
    0.2215    1.8153   -0.5944 H   0  0  0  0  0
   -0.2814    1.1072    0.9484 H   0  0  0  0  0
    2.6832   -0.5801   -4.1353 H   0  0  0  0  0
    5.3335    2.1303   -2.1185 H   0  0  0  0  0
    3.9620    2.0035   -0.1153 H   0  0  0  0  0
    4.5773    0.1302   -5.2485 H   0  0  0  0  0
    5.9891    0.3579   -4.1718 H   0  0  0  0  0
    6.5945    0.1546   -6.3644 H   0  0  0  0  0
    6.5119    4.7201   -8.3851 H   0  0  0  0  0
    5.3566    4.2884   -6.2267 H   0  0  0  0  0
    8.0113    3.3812  -10.3792 H   0  0  0  0  0
    9.1020   -0.9789   -8.0611 H   0  0  0  0  0
    7.4596   -1.4995   -8.4707 H   0  0  0  0  0
    9.3956   -2.3245   -9.9955 H   0  0  0  0  0
    7.9624   -1.7095  -10.7937 H   0  0  0  0  0
    9.9976   -0.8781  -11.7652 H   0  0  0  0  0
    9.7277    1.5484  -11.5117 H   0  0  0  0  0
    7.1633   -0.0477  -12.1247 H   0  0  0  0  0
    8.4995    0.1793  -13.2653 H   0  0  0  0  0
    7.6405    3.6432  -13.3992 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 41  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8  9  2  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 45  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 16 22  1  0  0  0
 16 17  2  0  0  0
 17 20  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 50  1  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 24 56  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 27 60  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 61  1  0  0  0
 31 34  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3403619

>  <PubChem CID>
49839234

>  <Formula>
C26H27F3N2O3

>  <Molecular Weight>
472.508000

>  <IUPAC Name>
2-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetic acid

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CCC(C1)C2=C(C=C(C=C2)COC3=CC4=C(C=C3)NC5=C4CCNC5CC(=O)O)C(F)(F)F

>  <Isomeric SMILES>
C1CCC(C1)C2=C(C=C(C=C2)COC3=CC4=C(C=C3)NC5=C4CCNC5CC(=O)O)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C26H27F3N2O3/c27-26(28,29)21-11-15(5-7-18(21)16-3-1-2-4-16)14-34-17-6-8-22-20(12-17)19-9-10-30-23(13-24(32)33)25(19)31-22/h5-8,11-12,16,23,30-31H,1-4,9-10,13-14H2,(H,32,33)

>  <InChI Key>
ISBCPWVJRHMKFI-UHFFFAOYSA-N

