
 CHEMBL221716

 68 71  0  0  0  0  0  0  0  0999 V2000
    3.4023    5.4396   -5.1191 C   0  0  0  0  0
    2.5487    4.5559   -4.2256 C   0  0  0  0  0
    2.9026    4.6746   -2.8482 O   0  0  0  0  0
    4.1625    4.0796   -2.5344 C   0  0  0  0  0
    4.3812    4.1544   -1.0296 C   0  0  0  0  0
    5.7077    3.6944   -0.6641 N   0  0  0  0  0
    6.8060    4.5120   -0.6209 C   0  0  0  0  0
    7.9134    3.7589   -0.2844 C   0  0  0  0  0
    7.4356    2.4150   -0.0927 C   0  0  0  0  0
    6.0599    2.4056   -0.3407 C   0  0  0  0  0
    5.2936    1.2337   -0.2512 C   0  0  0  0  0
    5.9362    0.0495    0.1272 C   0  0  0  0  0
    7.2999    0.0320    0.4066 C   0  0  0  0  0
    8.0579    1.2017    0.2741 C   0  0  0  0  0
    8.0082   -1.0776    0.7868 O   0  0  0  0  0
    7.2585   -2.0795    1.4657 C   0  0  0  0  0
    9.3475    4.2196   -0.1156 C   0  0  0  0  0
   10.2133    3.9063   -1.3467 C   0  0  0  0  0
   10.1078    4.9731   -2.4374 C   0  0  0  0  0
   10.3671    6.3418   -1.9648 N   0  0  0  0  0
    9.4478    6.6711   -0.8696 C   0  0  0  0  0
    9.4933    5.6909    0.3062 C   0  0  0  0  0
   11.7874    6.5626   -1.6314 C   0  0  0  0  0
   12.1377    8.0527   -1.4790 C   0  0  0  0  0
   13.5354    8.1771   -1.2085 O   0  0  0  0  0
   14.1006    9.4232   -1.2783 C   0  0  0  0  0
   13.3831   10.5807   -1.6149 C   0  0  0  0  0
   14.0259   11.8156   -1.7403 C   0  0  0  0  0
   15.3947   11.9120   -1.5192 C   0  0  0  0  0
   16.1166   10.7791   -1.1511 C   0  0  0  0  0
   15.4814    9.5293   -1.0174 C   0  0  0  0  0
   16.2774    8.3425   -0.5840 C   0  0  0  0  0
   15.8941    7.2038   -0.3917 O   0  0  0  0  0
   17.5756    8.6460   -0.3740 O   0  0  0  0  0
    2.9961    5.4667   -6.1343 H   0  0  0  0  0
    4.4293    5.0665   -5.1802 H   0  0  0  0  0
    3.4507    6.4598   -4.7257 H   0  0  0  0  0
    2.5977    3.5074   -4.5398 H   0  0  0  0  0
    1.5040    4.8730   -4.3091 H   0  0  0  0  0
    4.9628    4.6209   -3.0507 H   0  0  0  0  0
    4.1760    3.0357   -2.8691 H   0  0  0  0  0
    3.6353    3.5619   -0.4892 H   0  0  0  0  0
    4.2692    5.1852   -0.6715 H   0  0  0  0  0
    6.6973    5.5653   -0.8365 H   0  0  0  0  0
    4.2293    1.2328   -0.4629 H   0  0  0  0  0
    5.3377   -0.8540    0.1828 H   0  0  0  0  0
    9.1248    1.1741    0.4752 H   0  0  0  0  0
    7.9668   -2.8039    1.8794 H   0  0  0  0  0
    6.6017   -2.6168    0.7746 H   0  0  0  0  0
    6.6894   -1.6550    2.3004 H   0  0  0  0  0
    9.7474    3.6236    0.7178 H   0  0  0  0  0
    9.9510    2.9299   -1.7726 H   0  0  0  0  0
   11.2610    3.8256   -1.0295 H   0  0  0  0  0
   10.7907    4.7265   -3.2600 H   0  0  0  0  0
    9.1041    4.9407   -2.8811 H   0  0  0  0  0
    9.6212    7.6870   -0.5001 H   0  0  0  0  0
    8.4381    6.7155   -1.2884 H   0  0  0  0  0
   10.4543    5.8101    0.8229 H   0  0  0  0  0
    8.7247    5.9639    1.0397 H   0  0  0  0  0
   12.4145    6.1740   -2.4453 H   0  0  0  0  0
   12.1018    6.0138   -0.7362 H   0  0  0  0  0
   11.5891    8.5006   -0.6440 H   0  0  0  0  0
   11.8753    8.5560   -2.4172 H   0  0  0  0  0
   12.3129   10.5612   -1.7957 H   0  0  0  0  0
   13.4550   12.6970   -2.0174 H   0  0  0  0  0
   15.8984   12.8694   -1.6276 H   0  0  0  0  0
   17.1847   10.8806   -0.9695 H   0  0  0  0  0
   17.9544    7.7916   -0.0779 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 16 48  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 18 53  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 19 55  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 21 56  1  0  0  0
 21 57  1  0  0  0
 22 58  1  0  0  0
 22 59  1  0  0  0
 23 24  1  0  0  0
 23 60  1  0  0  0
 23 61  1  0  0  0
 24 25  1  0  0  0
 24 62  1  0  0  0
 24 63  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 64  1  0  0  0
 28 29  2  0  0  0
 28 65  1  0  0  0
 29 30  1  0  0  0
 29 66  1  0  0  0
 30 31  2  0  0  0
 30 67  1  0  0  0
 31 32  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL221716

>  <PubChem CID>
11351801

>  <Formula>
C27H34N2O5

>  <Molecular Weight>
466.578000

>  <IUPAC Name>
2-[2-[4-[1-(2-ethoxyethyl)-5-methoxyindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOCCN1C=C(C2=C1C=CC(=C2)OC)C3CCN(CC3)CCOC4=CC=CC=C4C(=O)O

>  <Isomeric SMILES>
CCOCCN1C=C(C2=C1C=CC(=C2)OC)C3CCN(CC3)CCOC4=CC=CC=C4C(=O)O

>  <InChI Std. ID>
InChI=1S/C27H34N2O5/c1-3-33-16-15-29-19-24(23-18-21(32-2)8-9-25(23)29)20-10-12-28(13-11-20)14-17-34-26-7-5-4-6-22(26)27(30)31/h4-9,18-20H,3,10-17H2,1-2H3,(H,30,31)

>  <InChI Key>
ZEARTZKNFQZDKX-UHFFFAOYSA-N

