
 CHEMBL3753550

 45 48  0  0  0  0  0  0  0  0999 V2000
    1.2078    0.4837   -0.0286 C   0  0  0  0  0
    2.6974    0.2210   -0.2769 C   0  0  0  0  0
    2.8936   -0.2962   -1.7028 C   0  0  0  0  0
    3.0218    0.6386   -2.7516 C   0  0  0  0  0
    3.2540    0.2306   -4.0589 C   0  0  0  0  0
    3.3429   -1.1258   -4.3509 C   0  0  0  0  0
    3.1785   -2.0900   -3.3482 C   0  0  0  0  0
    3.2497   -3.4533   -3.6833 C   0  0  0  0  0
    3.0698   -4.4407   -2.7197 C   0  0  0  0  0
    2.8133   -4.0790   -1.4062 C   0  0  0  0  0
    2.7486   -2.7264   -1.0551 C   0  0  0  0  0
    2.9370   -1.6934   -2.0061 C   0  0  0  0  0
    3.4514    1.4607    0.0253 N   0  0  0  0  0
    4.8970    1.2174    0.0222 C   0  0  0  0  0
    5.6325    2.4913    0.2684 C   0  0  0  0  0
    6.8978    2.7137    0.7707 C   0  0  0  0  0
    7.1556    4.1104    0.7168 C   0  0  0  0  0
    6.0146    4.7204    0.1932 C   0  0  0  0  0
    5.1086    3.7176   -0.0670 N   0  0  0  0  0
    5.9128    6.1033   -0.0076 C   0  0  0  0  0
    7.0238    6.8880    0.3154 C   0  0  0  0  0
    8.1789    6.2908    0.8328 C   0  0  0  0  0
    8.2656    4.9075    1.0525 C   0  0  0  0  0
    9.3365    7.1277    1.1402 N   0  0  0  0  0
   10.0758    6.7629    2.0662 O   0  0  0  0  0
    9.5043    8.1453    0.4561 O   0  0  0  0  0
    1.0321    0.8038    1.0045 H   0  0  0  0  0
    0.6153   -0.4229   -0.1962 H   0  0  0  0  0
    0.8153    1.2620   -0.6935 H   0  0  0  0  0
    3.0310   -0.5278    0.4488 H   0  0  0  0  0
    2.9622    1.7050   -2.5399 H   0  0  0  0  0
    3.3728    0.9680   -4.8476 H   0  0  0  0  0
    3.5326   -1.4253   -5.3795 H   0  0  0  0  0
    3.4428   -3.7572   -4.7105 H   0  0  0  0  0
    3.1232   -5.4907   -2.9977 H   0  0  0  0  0
    2.6599   -4.8437   -0.6497 H   0  0  0  0  0
    2.5317   -2.5010   -0.0155 H   0  0  0  0  0
    3.1984    1.7578    0.9679 H   0  0  0  0  0
    5.2384    0.8228   -0.9417 H   0  0  0  0  0
    5.1615    0.4883    0.7973 H   0  0  0  0  0
    7.5831    1.9464    1.1119 H   0  0  0  0  0
    4.1863    3.8401   -0.4646 H   0  0  0  0  0
    5.0108    6.5532   -0.4130 H   0  0  0  0  0
    6.9763    7.9636    0.1563 H   0  0  0  0  0
    9.1669    4.4497    1.4510 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 43  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 24  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>
CHEMBL3753550

>  <PubChem CID>
57385593

>  <Formula>
C21H19N3O2

>  <Molecular Weight>
345.402000

>  <IUPAC Name>
(1R)-1-naphthalen-1-yl-N-[(5-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(19-8-4-6-15-5-2-3-7-20(15)19)22-13-17-11-16-12-18(24(25)26)9-10-21(16)23-17/h2-12,14,22-23H,13H2,1H3/t14-/m1/s1

>  <InChI Key>
JHGFQITYJOLVST-CQSZACIVSA-N

