
 CHEMBL3219325

 57 61  0  0  0  0  0  0  0  0999 V2000
    5.2363   -0.8173    1.1523 C   0  0  0  0  0
    4.2119    0.1574    1.3167 O   0  0  0  0  0
    4.6074    1.4682    1.2558 C   0  0  0  0  0
    3.5666    2.3864    1.0467 C   0  0  0  0  0
    3.8490    3.7652    0.9337 C   0  0  0  0  0
    5.1733    4.1705    1.0674 C   0  0  0  0  0
    6.2245    3.2811    1.3097 C   0  0  0  0  0
    5.9183    1.9192    1.3974 C   0  0  0  0  0
    5.1963    5.5322    0.9172 N   0  0  0  0  0
    3.9391    6.0173    0.6396 C   0  0  0  0  0
    3.0593    4.9409    0.6802 C   0  0  0  0  0
    1.5717    4.9697    0.4512 C   0  0  0  0  0
    0.7764    5.6967    1.5393 C   0  0  0  0  0
    0.9219    5.0961    2.8505 N   0  0  0  0  0
   -0.0012    5.3211    3.8555 C   0  0  0  0  0
   -1.0410    5.9498    3.6581 O   0  0  0  0  0
    0.4172    4.6947    5.2138 C   0  0  0  0  0
    1.7950    5.0926    5.8176 C   0  0  0  0  0
    1.1386    4.9876    7.2071 C   0  0  0  0  0
   -0.2028    5.2863    6.5108 C   0  0  0  0  0
    3.7295    7.4718    0.3468 C   0  0  0  0  0
    4.2550    8.3084    1.4223 N   0  0  0  0  0
    3.5389    8.6731    2.5357 C   0  0  0  0  0
    4.3635    9.4164    3.3467 C   0  0  0  0  0
    5.6270    9.5162    2.7049 C   0  0  0  0  0
    6.8451   10.1321    3.0525 C   0  0  0  0  0
    7.9350   10.0462    2.1806 C   0  0  0  0  0
    7.8215    9.3676    0.9713 C   0  0  0  0  0
    6.6212    8.7541    0.5998 C   0  0  0  0  0
    5.5346    8.8320    1.4885 C   0  0  0  0  0
    4.7570   -1.7982    1.0800 H   0  0  0  0  0
    5.9036   -0.8375    2.0199 H   0  0  0  0  0
    5.7981   -0.6523    0.2261 H   0  0  0  0  0
    2.5482    2.0228    0.9452 H   0  0  0  0  0
    7.2474    3.6280    1.4175 H   0  0  0  0  0
    6.7374    1.2325    1.5858 H   0  0  0  0  0
    6.0337    6.0943    0.9956 H   0  0  0  0  0
    1.1926    3.9441    0.3673 H   0  0  0  0  0
    1.3767    5.4504   -0.5153 H   0  0  0  0  0
   -0.2859    5.6986    1.2701 H   0  0  0  0  0
    1.0848    6.7424    1.6282 H   0  0  0  0  0
    1.8344    4.7320    3.1040 H   0  0  0  0  0
    0.2929    3.6010    5.1803 H   0  0  0  0  0
    2.1251    6.1059    5.5597 H   0  0  0  0  0
    2.6150    4.3938    5.6313 H   0  0  0  0  0
    1.1940    3.9846    7.6460 H   0  0  0  0  0
    1.4670    5.7203    7.9479 H   0  0  0  0  0
   -1.0683    4.7507    6.9096 H   0  0  0  0  0
   -0.4409    6.3548    6.4527 H   0  0  0  0  0
    2.6690    7.7160    0.2303 H   0  0  0  0  0
    4.2295    7.7545   -0.5855 H   0  0  0  0  0
    2.5098    8.3668    2.6689 H   0  0  0  0  0
    4.0891    9.8407    4.3036 H   0  0  0  0  0
    6.9385   10.6688    3.9921 H   0  0  0  0  0
    8.8758   10.5193    2.4509 H   0  0  0  0  0
    8.6786    9.3169    0.3032 H   0  0  0  0  0
    6.5479    8.2356   -0.3509 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5 11  1  0  0  0
  5  6  2  0  0  0
  6  9  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 21  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 20  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 48  1  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 21 51  1  0  0  0
 22 30  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 52  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 27 28  2  0  0  0
 27 55  1  0  0  0
 28 29  1  0  0  0
 28 56  1  0  0  0
 29 30  2  0  0  0
 29 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3219325

>  <PubChem CID>
90666304

>  <Formula>
C25H27N3O2

>  <Molecular Weight>
401.510000

>  <IUPAC Name>
N-[2-[2-(indol-1-ylmethyl)-5-methoxy-1H-indol-3-yl]ethyl]cyclobutanecarboxamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
COC1=CC2=C(C=C1)NC(=C2CCNC(=O)C3CCC3)CN4C=CC5=CC=CC=C54

>  <Isomeric SMILES>
COC1=CC2=C(C=C1)NC(=C2CCNC(=O)C3CCC3)CN4C=CC5=CC=CC=C54

>  <InChI Std. ID>
InChI=1S/C25H27N3O2/c1-30-19-9-10-22-21(15-19)20(11-13-26-25(29)18-6-4-7-18)23(27-22)16-28-14-12-17-5-2-3-8-24(17)28/h2-3,5,8-10,12,14-15,18,27H,4,6-7,11,13,16H2,1H3,(H,26,29)

>  <InChI Key>
CXDRPXJUUGRSQE-UHFFFAOYSA-N

