
 CHEMBL3941323

 53 56  0  0  0  0  0  0  0  0999 V2000
    6.4886    0.5092   -4.5408 C   0  0  0  0  0
    5.9803    0.9172   -3.1916 C   0  0  0  0  0
    5.4422    2.1883   -2.9773 C   0  0  0  0  0
    4.9902    2.5147   -1.7071 C   0  0  0  0  0
    5.0102    1.6622   -0.6645 N   0  0  0  0  0
    5.5046    0.4293   -0.8989 C   0  0  0  0  0
    5.9949    0.0145   -2.1271 C   0  0  0  0  0
    4.4573    3.7782   -1.5509 O   0  0  0  0  0
    4.4523    4.2524   -0.1981 C   0  0  0  0  0
    5.7660    4.9896    0.1229 C   0  0  0  0  0
    5.9012    6.3183   -0.6637 C   0  0  0  0  0
    4.9591    7.3556   -0.1785 N   0  0  0  0  0
    5.1898    7.5410    1.2713 C   0  0  0  0  0
    5.0455    6.2186    2.0367 C   0  0  0  0  0
    5.9376    5.2166    1.5363 O   0  0  0  0  0
    5.1471    8.6424   -0.8826 C   0  0  0  0  0
    4.6668    8.6361   -2.3522 C   0  0  0  0  0
    4.9218    9.9345   -2.9814 N   0  0  0  0  0
    3.8871   10.4977   -3.8675 C   0  0  0  0  0
    4.5678   11.5631   -4.7442 C   0  0  0  0  0
    5.9700   11.0564   -4.7332 C   0  0  0  0  0
    7.0250   11.4291   -5.5504 C   0  0  0  0  0
    8.2656   10.8294   -5.3345 C   0  0  0  0  0
    8.4279    9.8851   -4.3106 C   0  0  0  0  0
    7.3521    9.5307   -3.4893 C   0  0  0  0  0
    6.1159   10.1183   -3.7041 C   0  0  0  0  0
    6.6891    1.3829   -5.1697 H   0  0  0  0  0
    5.7514   -0.1224   -5.0457 H   0  0  0  0  0
    7.4284   -0.0445   -4.4430 H   0  0  0  0  0
    5.3832    2.9196   -3.7756 H   0  0  0  0  0
    5.4944   -0.2424   -0.0462 H   0  0  0  0  0
    6.3781   -0.9934   -2.2469 H   0  0  0  0  0
    4.2413    3.4722    0.5427 H   0  0  0  0  0
    3.6033    4.9409   -0.1193 H   0  0  0  0  0
    6.6033    4.3493   -0.1793 H   0  0  0  0  0
    5.7391    6.1159   -1.7273 H   0  0  0  0  0
    6.9316    6.6831   -0.5525 H   0  0  0  0  0
    6.1973    7.9429    1.4416 H   0  0  0  0  0
    4.4672    8.2579    1.6777 H   0  0  0  0  0
    5.2962    6.3777    3.0908 H   0  0  0  0  0
    4.0156    5.8458    2.0026 H   0  0  0  0  0
    6.1930    8.9656   -0.8146 H   0  0  0  0  0
    4.5609    9.4152   -0.3656 H   0  0  0  0  0
    3.5869    8.4380   -2.3510 H   0  0  0  0  0
    5.1258    7.8304   -2.9353 H   0  0  0  0  0
    3.0634   10.9282   -3.2879 H   0  0  0  0  0
    3.4705    9.7058   -4.5056 H   0  0  0  0  0
    4.5197   12.5519   -4.2764 H   0  0  0  0  0
    4.1317   11.5974   -5.7463 H   0  0  0  0  0
    6.8954   12.1665   -6.3336 H   0  0  0  0  0
    9.1140   11.0993   -5.9580 H   0  0  0  0  0
    9.4016    9.4307   -4.1470 H   0  0  0  0  0
    7.5058    8.8091   -2.6959 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 31  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 26  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 20 49  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
 25 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3941323

>  <PubChem CID>
134145459

>  <Formula>
C21H27N3O2

>  <Molecular Weight>
353.466000

>  <IUPAC Name>
(2S)-4-[2-(2,3-dihydroindol-1-yl)ethyl]-2-[(4-methylpyridin-2-yl)oxymethyl]morpholine

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=NC=C1)OCC2CN(CCO2)CCN3CCC4=CC=CC=C43

>  <Isomeric SMILES>
CC1=CC(=NC=C1)OC[C@@H]2CN(CCO2)CCN3CCC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C21H27N3O2/c1-17-6-8-22-21(14-17)26-16-19-15-23(12-13-25-19)10-11-24-9-7-18-4-2-3-5-20(18)24/h2-6,8,14,19H,7,9-13,15-16H2,1H3/t19-/m0/s1

>  <InChI Key>
XEESQZOHNMFSPW-IBGZPJMESA-N

