
 CHEMBL3753306

 45 48  0  0  0  0  0  0  0  0999 V2000
    1.1307    0.4093   -0.2279 C   0  0  0  0  0
    2.6269    0.1745   -0.4641 C   0  0  0  0  0
    2.8403   -0.4100   -1.8608 C   0  0  0  0  0
    2.9494    0.4751   -2.9540 C   0  0  0  0  0
    3.1994    0.0083   -4.2381 C   0  0  0  0  0
    3.3224   -1.3576   -4.4623 C   0  0  0  0  0
    3.1727   -2.2761   -3.4143 C   0  0  0  0  0
    3.2725   -3.6516   -3.6823 C   0  0  0  0  0
    3.1046   -4.5959   -2.6729 C   0  0  0  0  0
    2.8334   -4.1746   -1.3799 C   0  0  0  0  0
    2.7417   -2.8086   -1.0952 C   0  0  0  0  0
    2.9154   -1.8186   -2.0943 C   0  0  0  0  0
    3.3506    1.4445   -0.2248 N   0  0  0  0  0
    4.7991    1.2431   -0.2239 C   0  0  0  0  0
    5.4760    2.5162    0.1522 C   0  0  0  0  0
    6.4058    2.7850    1.1349 C   0  0  0  0  0
    6.7787    4.1517    1.0277 C   0  0  0  0  0
    6.0465    4.7010   -0.0269 C   0  0  0  0  0
    5.2552    3.6881   -0.5311 N   0  0  0  0  0
    6.1846    6.0511   -0.4092 C   0  0  0  0  0
    7.0991    6.8450    0.3095 C   0  0  0  0  0
    7.8372    6.3099    1.3641 C   0  0  0  0  0
    7.6842    4.9692    1.7316 C   0  0  0  0  0
    5.4316    6.6546   -1.5149 N   0  0  0  0  0
    5.6281    7.8527   -1.7700 O   0  0  0  0  0
    4.6408    5.9254   -2.1309 O   0  0  0  0  0
    0.9459    0.7713    0.7899 H   0  0  0  0  0
    0.5622   -0.5194   -0.3531 H   0  0  0  0  0
    0.7183    1.1456   -0.9275 H   0  0  0  0  0
    2.9767   -0.5294    0.2983 H   0  0  0  0  0
    2.8585    1.5486   -2.7956 H   0  0  0  0  0
    3.3033    0.7096   -5.0615 H   0  0  0  0  0
    3.5247   -1.7029   -5.4738 H   0  0  0  0  0
    3.4770   -4.0009   -4.6925 H   0  0  0  0  0
    3.1782   -5.6559   -2.9001 H   0  0  0  0  0
    2.6885   -4.9054   -0.5884 H   0  0  0  0  0
    2.5132   -2.5367   -0.0689 H   0  0  0  0  0
    3.0863    1.7922    0.6968 H   0  0  0  0  0
    5.1630    0.9436   -1.2130 H   0  0  0  0  0
    5.0818    0.4590    0.4886 H   0  0  0  0  0
    6.7956    2.0664    1.8445 H   0  0  0  0  0
    4.5998    3.7936   -1.2990 H   0  0  0  0  0
    7.2483    7.8931    0.0524 H   0  0  0  0  0
    8.5413    6.9374    1.9066 H   0  0  0  0  0
    8.2662    4.5592    2.5530 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 13  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  2  0  0  0
 11 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 41  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 42  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 45  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
M  CHG  2  24   1  26  -1
M  END

>  <Chemical Name>
CHEMBL3753306

>  <PubChem CID>
127036924

>  <Formula>
C21H19N3O2

>  <Molecular Weight>
345.402000

>  <IUPAC Name>
(1R)-1-naphthalen-1-yl-N-[(7-nitro-1H-indol-2-yl)methyl]ethanamine

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C1=CC=CC2=CC=CC=C21)NCC3=CC4=C(N3)C(=CC=C4)[N+](=O)[O-]

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

>  <InChI Std. ID>
InChI=1S/C21H19N3O2/c1-14(18-10-4-7-15-6-2-3-9-19(15)18)22-13-17-12-16-8-5-11-20(24(25)26)21(16)23-17/h2-12,14,22-23H,13H2,1H3/t14-/m1/s1

>  <InChI Key>
VFNKRNJLVCWDAT-CQSZACIVSA-N

