
 CHEMBL3115780

 52 54  0  0  0  0  0  0  0  0999 V2000
    4.5198   -0.6150    5.2222 C   0  0  0  0  0
    4.2643    0.0076    3.8586 C   0  0  0  0  0
    5.1121    1.2622    3.6418 C   0  0  0  0  0
    4.8272    1.8956    2.2779 C   0  0  0  0  0
    5.6844    3.1426    2.0403 C   0  0  0  0  0
    5.3491    3.7968    0.6951 C   0  0  0  0  0
    6.1447    5.0504    0.4638 C   0  0  0  0  0
    5.6706    6.3491    0.4745 C   0  0  0  0  0
    6.7787    7.2270    0.4845 C   0  0  0  0  0
    6.9058    8.6298    0.5203 C   0  0  0  0  0
    8.1777    9.2070    0.5815 C   0  0  0  0  0
    9.3129    8.4067    0.6286 C   0  0  0  0  0
    9.2096    7.0142    0.5802 C   0  0  0  0  0
    7.9287    6.4363    0.4881 C   0  0  0  0  0
    7.5282    5.1148    0.2547 N   0  0  0  0  0
    8.4029    4.0981   -0.1883 C   0  0  0  0  0
    9.5727    4.0845    0.1793 O   0  0  0  0  0
    7.8171    3.1606   -1.2182 C   0  0  0  0  0
    8.7418    2.8824   -2.4033 C   0  0  0  0  0
    9.8798    1.8957   -2.2318 C   0  0  0  0  0
    8.6603    1.4884   -3.0036 C   0  0  0  0  0
    8.8985    4.0287   -3.3949 C   0  0  0  0  0
    9.7663    5.1705   -2.9356 C   0  0  0  0  0
    9.3753    6.2729   -2.5970 O   0  0  0  0  0
   11.0805    4.8742   -2.9518 O   0  0  0  0  0
    3.9077   -1.5137    5.3489 H   0  0  0  0  0
    4.2664    0.0834    6.0262 H   0  0  0  0  0
    5.5704   -0.9015    5.3332 H   0  0  0  0  0
    3.2002    0.2569    3.7728 H   0  0  0  0  0
    4.4878   -0.7307    3.0796 H   0  0  0  0  0
    6.1755    1.0037    3.7143 H   0  0  0  0  0
    4.9011    1.9895    4.4353 H   0  0  0  0  0
    3.7651    2.1629    2.2168 H   0  0  0  0  0
    5.0219    1.1631    1.4851 H   0  0  0  0  0
    6.7455    2.8667    2.0729 H   0  0  0  0  0
    5.5191    3.8620    2.8526 H   0  0  0  0  0
    4.2824    4.0595    0.6929 H   0  0  0  0  0
    5.4692    3.0788   -0.1181 H   0  0  0  0  0
    4.6297    6.6385    0.5485 H   0  0  0  0  0
    6.0233    9.2618    0.4929 H   0  0  0  0  0
    8.2786   10.2889    0.5918 H   0  0  0  0  0
   10.2971    8.8659    0.6780 H   0  0  0  0  0
   10.1083    6.4044    0.5787 H   0  0  0  0  0
    6.8954    3.5687   -1.6438 H   0  0  0  0  0
    7.5683    2.2276   -0.6983 H   0  0  0  0  0
   10.0411    1.4547   -1.2536 H   0  0  0  0  0
   10.8001    2.0656   -2.7814 H   0  0  0  0  0
    8.7606    1.3699   -4.0778 H   0  0  0  0  0
    7.9996    0.7548   -2.5542 H   0  0  0  0  0
    7.9102    4.4409   -3.6310 H   0  0  0  0  0
    9.3034    3.6760   -4.3524 H   0  0  0  0  0
   11.5097    5.6781   -2.5910 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  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  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7 15  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 14  2  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 18  1  0  0  0
 16 17  2  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  1  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 22 51  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3115780

>  <PubChem CID>
49800843

>  <Formula>
C21H27NO3

>  <Molecular Weight>
341.451000

>  <IUPAC Name>
2-[1-[2-(2-hexylindol-1-yl)-2-oxoethyl]cyclopropyl]acetic acid

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCC1=CC2=CC=CC=C2N1C(=O)CC3(CC3)CC(=O)O

>  <Isomeric SMILES>
CCCCCCC1=CC2=CC=CC=C2N1C(=O)CC3(CC3)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C21H27NO3/c1-2-3-4-5-9-17-13-16-8-6-7-10-18(16)22(17)19(23)14-21(11-12-21)15-20(24)25/h6-8,10,13H,2-5,9,11-12,14-15H2,1H3,(H,24,25)

>  <InChI Key>
QWKSDBHHSKTVRG-UHFFFAOYSA-N

