
 CHEMBL223025

 61 64  0  0  0  0  0  0  0  0999 V2000
    1.2594   -0.5749   -1.0946 C   0  0  0  0  0
    1.7300    0.1189    0.0543 O   0  0  0  0  0
    2.7058    1.1063   -0.2895 C   0  0  0  0  0
    3.1462    1.8186    0.9821 C   0  0  0  0  0
    4.1268    2.8555    0.7231 N   0  0  0  0  0
    3.8094    4.1670    0.4898 C   0  0  0  0  0
    4.9793    4.8786    0.2971 C   0  0  0  0  0
    6.0539    3.9386    0.4268 C   0  0  0  0  0
    7.4594    4.0442    0.3454 C   0  0  0  0  0
    8.2546    2.9065    0.5188 C   0  0  0  0  0
    7.6721    1.6691    0.7682 C   0  0  0  0  0
    6.2839    1.5340    0.8557 C   0  0  0  0  0
    5.4936    2.6828    0.6853 C   0  0  0  0  0
    5.0931    6.3542    0.0063 C   0  0  0  0  0
    4.5459    7.2050    1.1626 C   0  0  0  0  0
    4.5325    8.6940    0.8088 C   0  0  0  0  0
    3.8275    9.0041   -0.4449 N   0  0  0  0  0
    4.4224    8.2338   -1.5482 C   0  0  0  0  0
    4.4150    6.7214   -1.3220 C   0  0  0  0  0
    2.3731    8.8184   -0.3044 C   0  0  0  0  0
    1.5790    9.3909   -1.4602 C   0  0  0  0  0
    1.1504    8.5692   -2.5103 C   0  0  0  0  0
    0.4440    9.0999   -3.6028 C   0  0  0  0  0
    0.1092   10.4640   -3.6336 C   0  0  0  0  0
    0.5367   11.2820   -2.5790 C   0  0  0  0  0
    1.2755   10.7541   -1.5130 C   0  0  0  0  0
   -0.6609   10.9058   -4.6759 O   0  0  0  0  0
   -0.8686   12.3060   -4.8008 C   0  0  0  0  0
    0.0861    8.1401   -4.6722 C   0  0  0  0  0
   -0.1351    6.9540   -4.5037 O   0  0  0  0  0
    0.1534    8.6603   -5.9093 O   0  0  0  0  0
    0.5148   -1.3077   -0.7723 H   0  0  0  0  0
    2.0819   -1.1041   -1.5850 H   0  0  0  0  0
    0.7858    0.1198   -1.7948 H   0  0  0  0  0
    2.2674    1.8224   -0.9951 H   0  0  0  0  0
    3.5608    0.6203   -0.7743 H   0  0  0  0  0
    3.5663    1.1106    1.7053 H   0  0  0  0  0
    2.2850    2.2815    1.4796 H   0  0  0  0  0
    2.7776    4.4949    0.4777 H   0  0  0  0  0
    7.9290    5.0035    0.1502 H   0  0  0  0  0
    9.3366    2.9935    0.4573 H   0  0  0  0  0
    8.3038    0.7938    0.8994 H   0  0  0  0  0
    5.8411    0.5633    1.0527 H   0  0  0  0  0
    6.1578    6.6037   -0.0993 H   0  0  0  0  0
    5.1644    7.0525    2.0564 H   0  0  0  0  0
    3.5336    6.8837    1.4376 H   0  0  0  0  0
    4.1002    9.2674    1.6383 H   0  0  0  0  0
    5.5681    9.0495    0.7227 H   0  0  0  0  0
    3.9387    8.4699   -2.5018 H   0  0  0  0  0
    5.4614    8.5657   -1.6782 H   0  0  0  0  0
    3.3853    6.3446   -1.3511 H   0  0  0  0  0
    4.9377    6.2290   -2.1523 H   0  0  0  0  0
    2.0275    9.3362    0.6010 H   0  0  0  0  0
    2.0949    7.7679   -0.1566 H   0  0  0  0  0
    1.3873    7.5055   -2.4939 H   0  0  0  0  0
    0.3057   12.3425   -2.5488 H   0  0  0  0  0
    1.6084   11.4152   -0.7157 H   0  0  0  0  0
   -1.4027   12.4816   -5.7397 H   0  0  0  0  0
    0.0810   12.8491   -4.8528 H   0  0  0  0  0
   -1.4963   12.6807   -3.9858 H   0  0  0  0  0
   -0.0712    7.9127   -6.4989 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5 13  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 14  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 12 13  2  0  0  0
 12 43  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 23 24  2  0  0  0
 23 29  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 56  1  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
 28 60  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL223025

>  <PubChem CID>
9979651

>  <Formula>
C25H30N2O4

>  <Molecular Weight>
422.525000

>  <IUPAC Name>
2-methoxy-5-[[4-[1-(2-methoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COCCN1C=C(C2=CC=CC=C21)C3CCN(CC3)CC4=CC(=C(C=C4)OC)C(=O)O

>  <Isomeric SMILES>
COCCN1C=C(C2=CC=CC=C21)C3CCN(CC3)CC4=CC(=C(C=C4)OC)C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H30N2O4/c1-30-14-13-27-17-22(20-5-3-4-6-23(20)27)19-9-11-26(12-10-19)16-18-7-8-24(31-2)21(15-18)25(28)29/h3-8,15,17,19H,9-14,16H2,1-2H3,(H,28,29)

>  <InChI Key>
YNSYFJYJHVDOEP-UHFFFAOYSA-N

