
 CHEMBL2165544

 54 57  0  0  0  0  0  0  0  0999 V2000
    1.5466   -0.3523   -1.2808 C   0  0  0  0  0
    2.4464   -0.1028   -0.1465 N   0  0  0  0  0
    3.5123   -1.1117   -0.1701 C   0  0  0  0  0
    2.9794    1.2928   -0.1548 C   0  0  0  0  0
    3.9379    1.5662    1.0410 C   0  0  0  0  0
    4.5759    2.9684    0.9929 C   0  0  0  0  0
    3.5530    4.0031    0.6781 C   0  0  0  0  0
    2.3062    3.7287    0.1574 C   0  0  0  0  0
    1.8216    2.3425   -0.1266 C   0  0  0  0  0
    1.6157    4.9620    0.0027 C   0  0  0  0  0
    2.4873    5.9899    0.3916 C   0  0  0  0  0
    3.6719    5.3754    0.7790 N   0  0  0  0  0
    4.9752    6.1919    1.5402 S   0  0  0  0  0
    6.1375    5.3327    1.4176 O   0  0  0  0  0
    4.9954    7.5467    1.0232 O   0  0  0  0  0
    4.4936    6.2514    3.2499 C   0  0  0  0  0
    4.9207    5.2501    4.1254 C   0  0  0  0  0
    4.5481    5.3012    5.4678 C   0  0  0  0  0
    3.7699    6.3606    5.9388 C   0  0  0  0  0
    3.3611    7.3891    5.0750 C   0  0  0  0  0
    3.7322    7.3273    3.7208 C   0  0  0  0  0
    2.5438    8.5541    5.5821 C   0  0  0  0  0
    3.1760    9.7461    5.4046 F   0  0  0  0  0
    1.3472    8.6643    4.9431 F   0  0  0  0  0
    2.2535    8.4788    6.9105 F   0  0  0  0  0
    2.0813    7.3351    0.3229 C   0  0  0  0  0
    0.7853    7.6230   -0.1210 C   0  0  0  0  0
   -0.1025    6.6154   -0.4822 C   0  0  0  0  0
    0.3112    5.2829   -0.4376 C   0  0  0  0  0
   -1.3363    7.0500   -0.8856 O   0  0  0  0  0
   -2.3745    6.0769   -0.8961 C   0  0  0  0  0
    0.6362    0.2505   -1.2096 H   0  0  0  0  0
    1.2032   -1.3937   -1.2831 H   0  0  0  0  0
    2.0320   -0.1502   -2.2422 H   0  0  0  0  0
    3.0916   -2.1212   -0.2527 H   0  0  0  0  0
    4.0790   -1.1168    0.7654 H   0  0  0  0  0
    4.2032   -0.9615   -1.0071 H   0  0  0  0  0
    3.5549    1.4457   -1.0798 H   0  0  0  0  0
    3.3811    1.4514    1.9812 H   0  0  0  0  0
    4.7632    0.8477    1.0698 H   0  0  0  0  0
    5.0514    3.1484    1.9590 H   0  0  0  0  0
    5.3530    2.9839    0.2197 H   0  0  0  0  0
    1.0900    2.0702    0.6453 H   0  0  0  0  0
    1.3015    2.3495   -1.0917 H   0  0  0  0  0
    5.5501    4.4326    3.7816 H   0  0  0  0  0
    4.8721    4.5190    6.1518 H   0  0  0  0  0
    3.4936    6.3860    6.9928 H   0  0  0  0  0
    3.4314    8.1289    3.0469 H   0  0  0  0  0
    2.7396    8.1585    0.5814 H   0  0  0  0  0
    0.4648    8.6616   -0.1813 H   0  0  0  0  0
   -0.3432    4.4742   -0.7410 H   0  0  0  0  0
   -3.3161    6.5955   -1.1003 H   0  0  0  0  0
   -2.4682    5.5865    0.0790 H   0  0  0  0  0
   -2.2200    5.3434   -1.6938 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 29  1  0  0  0
 10 11  2  0  0  0
 11 26  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 16  1  0  0  0
 13 15  2  0  0  0
 13 14  2  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 19  2  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 21 48  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 26 27  2  0  0  0
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 27 28  1  0  0  0
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 28 30  1  0  0  0
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 31 53  1  0  0  0
 31 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2165544

>  <PubChem CID>
16222869

>  <Formula>
C22H23F3N2O3S

>  <Molecular Weight>
452.492000

>  <IUPAC Name>
6-methoxy-N,N-dimethyl-9-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4-tetrahydrocarbazol-3-amine

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN(C)C1CCC2=C(C1)C3=C(N2S(=O)(=O)C4=CC=CC(=C4)C(F)(F)F)C=CC(=C3)OC

>  <Isomeric SMILES>
CN(C)C1CCC2=C(C1)C3=C(N2S(=O)(=O)C4=CC=CC(=C4)C(F)(F)F)C=CC(=C3)OC

>  <InChI Std. ID>
InChI=1S/C22H23F3N2O3S/c1-26(2)15-7-9-20-18(12-15)19-13-16(30-3)8-10-21(19)27(20)31(28,29)17-6-4-5-14(11-17)22(23,24)25/h4-6,8,10-11,13,15H,7,9,12H2,1-3H3

>  <InChI Key>
ADGNYVSGEVQHLZ-UHFFFAOYSA-N

