
 CHEMBL421283

 51 54  0  0  0  0  0  0  0  0999 V2000
    0.9563   -0.1041    0.0741 C   0  0  0  0  0
    2.4022   -0.1230    0.0775 N   0  0  0  0  0
    3.1914    0.9994    0.1057 C   0  0  0  0  0
    4.5101    0.5993    0.0695 C   0  0  0  0  0
    5.6510    1.5580    0.0852 C   0  0  0  0  0
    5.1905    2.9961   -0.2615 C   0  0  0  0  0
    3.8809    3.3548    0.4898 C   0  0  0  0  0
    2.7166    2.4123    0.1288 C   0  0  0  0  0
    6.2843    4.0348    0.0497 C   0  0  0  0  0
    7.5902    3.7800   -0.7140 C   0  0  0  0  0
    8.5926    4.9171   -0.5245 C   0  0  0  0  0
    9.0147    4.9352    0.8400 O   0  0  0  0  0
   10.0005    5.8307    1.1510 C   0  0  0  0  0
   10.7377    5.5314    2.2966 C   0  0  0  0  0
   11.7691    6.3767    2.7180 C   0  0  0  0  0
   12.0365    7.5647    2.0369 C   0  0  0  0  0
   11.3250    7.8362    0.8667 C   0  0  0  0  0
   10.2976    6.9886    0.4351 C   0  0  0  0  0
   13.1436    8.3473    2.3849 N   0  0  0  0  0
    4.5301   -0.8200    0.0386 C   0  0  0  0  0
    5.5655   -1.7761    0.0053 C   0  0  0  0  0
    5.2494   -3.1369   -0.0187 C   0  0  0  0  0
    3.9221   -3.5515   -0.0086 C   0  0  0  0  0
    2.8762   -2.6227    0.0246 C   0  0  0  0  0
    3.1988   -1.2545    0.0470 C   0  0  0  0  0
    0.5588   -1.1102   -0.0667 H   0  0  0  0  0
    0.6206    0.5330   -0.7486 H   0  0  0  0  0
    0.6172    0.2962    1.0329 H   0  0  0  0  0
    6.1088    1.5406    1.0821 H   0  0  0  0  0
    6.4099    1.2282   -0.6335 H   0  0  0  0  0
    4.9744    3.0387   -1.3388 H   0  0  0  0  0
    4.0634    3.3044    1.5717 H   0  0  0  0  0
    3.5838    4.3868    0.2673 H   0  0  0  0  0
    1.9041    2.5452    0.8514 H   0  0  0  0  0
    2.3292    2.6758   -0.8627 H   0  0  0  0  0
    6.4840    4.0494    1.1285 H   0  0  0  0  0
    5.9066    5.0312   -0.2137 H   0  0  0  0  0
    7.3757    3.6673   -1.7825 H   0  0  0  0  0
    8.0447    2.8478   -0.3600 H   0  0  0  0  0
    8.1143    5.8647   -0.7968 H   0  0  0  0  0
    9.4578    4.7389   -1.1754 H   0  0  0  0  0
   10.5260    4.6215    2.8524 H   0  0  0  0  0
   12.3578    6.0968    3.5864 H   0  0  0  0  0
   11.5599    8.7189    0.2771 H   0  0  0  0  0
    9.7526    7.2651   -0.4600 H   0  0  0  0  0
   13.0752    9.3105    2.0719 H   0  0  0  0  0
   13.3951    8.2809    3.3661 H   0  0  0  0  0
    6.6037   -1.4578   -0.0010 H   0  0  0  0  0
    6.0489   -3.8728   -0.0444 H   0  0  0  0  0
    3.6924   -4.6139   -0.0263 H   0  0  0  0  0
    1.8477   -2.9661    0.0337 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2 25  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4 20  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 15 16  2  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 44  1  0  0  0
 18 45  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 24 25  2  0  0  0
 24 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL421283

>  <PubChem CID>
11759441

>  <Formula>
C22H26N2O

>  <Molecular Weight>
334.463000

>  <IUPAC Name>
4-[3-(9-methyl-1,2,3,4-tetrahydrocarbazol-3-yl)propoxy]aniline

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CN1C2=C(CC(CC2)CCCOC3=CC=C(C=C3)N)C4=CC=CC=C41

>  <Isomeric SMILES>
CN1C2=C(CC(CC2)CCCOC3=CC=C(C=C3)N)C4=CC=CC=C41

>  <InChI Std. ID>
InChI=1S/C22H26N2O/c1-24-21-7-3-2-6-19(21)20-15-16(8-13-22(20)24)5-4-14-25-18-11-9-17(23)10-12-18/h2-3,6-7,9-12,16H,4-5,8,13-15,23H2,1H3

>  <InChI Key>
DDCISLCPYNYVEX-UHFFFAOYSA-N

