
 CHEMBL1922259

 54 58  0  0  0  0  0  0  0  0999 V2000
    0.7519   -0.5633   -0.7206 C   0  0  0  0  0
    2.2284   -0.4574   -0.3107 C   0  0  0  0  0
    2.9219    0.8701   -0.7940 C   0  0  0  0  0
    2.0310    2.1112   -0.5920 C   0  0  0  0  0
    2.6838    3.3652   -1.0125 N   0  0  0  0  0
    3.0728    3.2953   -2.4311 C   0  0  0  0  0
    4.0234    2.1281   -2.6912 C   0  0  0  0  0
    3.4031    0.7911   -2.2717 C   0  0  0  0  0
    4.4124   -0.3560   -2.4940 C   0  0  0  0  0
    3.9354   -1.5851   -1.8111 C   0  0  0  0  0
    2.9892   -1.6582   -0.8111 C   0  0  0  0  0
    2.8902   -3.0294   -0.4259 C   0  0  0  0  0
    3.7649   -3.7508   -1.2412 C   0  0  0  0  0
    4.3968   -2.8456   -2.0657 N   0  0  0  0  0
    3.9022   -5.1402   -1.1610 C   0  0  0  0  0
    3.1245   -5.8167   -0.2140 C   0  0  0  0  0
    2.2416   -5.1324    0.6317 C   0  0  0  0  0
    2.1260   -3.7323    0.5268 C   0  0  0  0  0
    1.4093   -5.8683    1.6513 C   0  0  0  0  0
    1.6738   -5.4709    2.9274 F   0  0  0  0  0
    0.0726   -5.6763    1.4718 F   0  0  0  0  0
    1.5942   -7.2187    1.6380 F   0  0  0  0  0
    1.7528    4.4901   -0.7755 C   0  0  0  0  0
    2.3541    5.8613   -0.9987 C   0  0  0  0  0
    1.7689    6.7558   -1.9072 C   0  0  0  0  0
    2.3028    8.0326   -2.0900 C   0  0  0  0  0
    3.4249    8.4296   -1.3652 C   0  0  0  0  0
    4.0154    7.5502   -0.4593 C   0  0  0  0  0
    3.4832    6.2731   -0.2758 C   0  0  0  0  0
    0.1465    0.2032   -0.2271 H   0  0  0  0  0
    0.3242   -1.5291   -0.4325 H   0  0  0  0  0
    0.6265   -0.4618   -1.8042 H   0  0  0  0  0
    2.2657   -0.4656    0.7868 H   0  0  0  0  0
    3.8198    1.0016   -0.1697 H   0  0  0  0  0
    1.7749    2.1761    0.4729 H   0  0  0  0  0
    1.0935    1.9971   -1.1506 H   0  0  0  0  0
    3.5936    4.2124   -2.7305 H   0  0  0  0  0
    2.1887    3.1982   -3.0756 H   0  0  0  0  0
    4.2800    2.1000   -3.7574 H   0  0  0  0  0
    4.9608    2.2965   -2.1448 H   0  0  0  0  0
    2.5263    0.6049   -2.9081 H   0  0  0  0  0
    5.3930   -0.0863   -2.0837 H   0  0  0  0  0
    4.5423   -0.5344   -3.5677 H   0  0  0  0  0
    5.0952   -3.0869   -2.7547 H   0  0  0  0  0
    4.5828   -5.6821   -1.8102 H   0  0  0  0  0
    3.2165   -6.9006   -0.1425 H   0  0  0  0  0
    1.4419   -3.1911    1.1760 H   0  0  0  0  0
    1.4124    4.4708    0.2688 H   0  0  0  0  0
    0.8518    4.3730   -1.3926 H   0  0  0  0  0
    0.8904    6.4641   -2.4777 H   0  0  0  0  0
    1.8417    8.7182   -2.7958 H   0  0  0  0  0
    3.8395    9.4237   -1.5057 H   0  0  0  0  0
    4.8907    7.8579    0.1060 H   0  0  0  0  0
    3.9514    5.5907    0.4314 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  2 33  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5 23  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 18  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 18 47  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 28 29  2  0  0  0
 28 53  1  0  0  0
 29 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1922259

>  <PubChem CID>
23532172

>  <Formula>
C24H25F3N2

>  <Molecular Weight>
398.473000

>  <IUPAC Name>
2-benzyl-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1C2CN(CCC2CC3=C1C4=C(N3)C=CC(=C4)C(F)(F)F)CC5=CC=CC=C5

>  <Isomeric SMILES>
CC1C2CN(CCC2CC3=C1C4=C(N3)C=CC(=C4)C(F)(F)F)CC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C24H25F3N2/c1-15-20-14-29(13-16-5-3-2-4-6-16)10-9-17(20)11-22-23(15)19-12-18(24(25,26)27)7-8-21(19)28-22/h2-8,12,15,17,20,28H,9-11,13-14H2,1H3

>  <InChI Key>
AJMLLQGJLSFTSX-UHFFFAOYSA-N

