
 CHEMBL3752605

 49 52  0  0  0  0  0  0  0  0999 V2000
    1.3802    0.1249   -0.7746 C   0  0  0  0  0
    2.7418    0.0791   -0.0713 C   0  0  0  0  0
    3.6520   -0.9227   -0.7842 C   0  0  0  0  0
    4.4551   -0.4735   -1.8534 C   0  0  0  0  0
    5.3321   -1.3292   -2.5081 C   0  0  0  0  0
    5.4077   -2.6628   -2.1249 C   0  0  0  0  0
    4.5938   -3.1643   -1.1003 C   0  0  0  0  0
    4.6723   -4.5254   -0.7603 C   0  0  0  0  0
    3.8625   -5.0661    0.2350 C   0  0  0  0  0
    2.9634   -4.2502    0.9047 C   0  0  0  0  0
    2.8816   -2.8913    0.5851 C   0  0  0  0  0
    3.6927   -2.3045   -0.4176 C   0  0  0  0  0
    3.2844    1.4555   -0.0152 N   0  0  0  0  0
    4.4382    1.5424    0.8818 C   0  0  0  0  0
    4.9383    2.9454    0.9042 C   0  0  0  0  0
    5.3303    3.7514    1.9533 C   0  0  0  0  0
    5.7974    4.9816    1.4141 C   0  0  0  0  0
    5.6616    4.9028    0.0277 C   0  0  0  0  0
    5.1320    3.6635   -0.2535 N   0  0  0  0  0
    6.0415    5.9404   -0.8329 C   0  0  0  0  0
    6.5859    7.0921   -0.2578 C   0  0  0  0  0
    6.7219    7.1933    1.1283 C   0  0  0  0  0
    6.3407    6.1490    1.9813 C   0  0  0  0  0
    7.4513    8.6551    1.8301 S   0  0  0  0  0
    7.9936    8.3003    3.1283 O   0  0  0  0  0
    8.2955    9.2561    0.8135 O   0  0  0  0  0
    6.0594    9.7212    2.0892 C   0  0  0  0  0
    0.6869    0.7873   -0.2441 H   0  0  0  0  0
    0.9191   -0.8686   -0.8105 H   0  0  0  0  0
    1.4679    0.4847   -1.8064 H   0  0  0  0  0
    2.5751   -0.2360    0.9646 H   0  0  0  0  0
    4.4085    0.5667   -2.1696 H   0  0  0  0  0
    5.9587   -0.9563   -3.3138 H   0  0  0  0  0
    6.1039   -3.3162   -2.6464 H   0  0  0  0  0
    5.3674   -5.1823   -1.2794 H   0  0  0  0  0
    3.9315   -6.1226    0.4796 H   0  0  0  0  0
    2.3205   -4.6664    1.6757 H   0  0  0  0  0
    2.1518   -2.3020    1.1328 H   0  0  0  0  0
    2.5625    2.0698    0.3613 H   0  0  0  0  0
    5.2579    0.8961    0.5491 H   0  0  0  0  0
    4.1597    1.2361    1.8975 H   0  0  0  0  0
    5.3121    3.4754    3.0003 H   0  0  0  0  0
    4.9123    3.3126   -1.1764 H   0  0  0  0  0
    5.9390    5.8498   -1.9099 H   0  0  0  0  0
    6.9151    7.9017   -0.9039 H   0  0  0  0  0
    6.4754    6.2199    3.0584 H   0  0  0  0  0
    5.5834    9.9273    1.1290 H   0  0  0  0  0
    6.4242   10.6514    2.5295 H   0  0  0  0  0
    5.3605    9.2365    2.7738 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 13 14  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
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 17 23  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 19 43  1  0  0  0
 20 21  2  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 23 46  1  0  0  0
 24 27  1  0  0  0
 24 26  2  0  0  0
 24 25  2  0  0  0
 27 47  1  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3752605

>  <PubChem CID>
57385842

>  <Formula>
C22H22N2O2S

>  <Molecular Weight>
378.490000

>  <IUPAC Name>
(1R)-N-[(5-methylsulfonyl-1H-indol-2-yl)methyl]-1-naphthalen-1-ylethanamine

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C1=CC=CC2=CC=CC=C21)NCC3=CC4=C(N3)C=CC(=C4)S(=O)(=O)C

>  <Isomeric SMILES>
C[C@H](C1=CC=CC2=CC=CC=C21)NCC3=CC4=C(N3)C=CC(=C4)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C22H22N2O2S/c1-15(20-9-5-7-16-6-3-4-8-21(16)20)23-14-18-12-17-13-19(27(2,25)26)10-11-22(17)24-18/h3-13,15,23-24H,14H2,1-2H3/t15-/m1/s1

>  <InChI Key>
FHWXNNHLLAGJTK-OAHLLOKOSA-N

