
 CHEMBL2165557

 54 57  0  0  0  0  0  0  0  0999 V2000
    6.3109    0.7526    5.0957 C   0  0  0  0  0
    6.4706    0.5945    3.6116 C   0  0  0  0  0
    7.6719    0.9664    2.9938 C   0  0  0  0  0
    7.8381    0.8106    1.6168 C   0  0  0  0  0
    6.8077    0.2550    0.8548 C   0  0  0  0  0
    5.6019   -0.1124    1.4571 C   0  0  0  0  0
    5.4405    0.0495    2.8346 C   0  0  0  0  0
    7.0083    0.0668   -0.8995 S   0  0  0  0  0
    5.6991    0.0941   -1.5208 O   0  0  0  0  0
    8.0601    0.9622   -1.3446 O   0  0  0  0  0
    7.6144   -1.5311   -1.0671 N   0  0  0  0  0
    8.9487   -1.8812   -0.9929 C   0  0  0  0  0
    9.0180   -3.2610   -0.9936 C   0  0  0  0  0
   10.3079   -4.0198   -0.9366 C   0  0  0  0  0
   11.5214   -3.1118   -1.2995 C   0  0  0  0  0
   11.4069   -1.7426   -0.5788 C   0  0  0  0  0
   10.1343   -0.9745   -0.9885 C   0  0  0  0  0
   12.8056   -3.8273   -1.1019 N   0  0  0  0  0
   13.9096   -3.1778   -1.8115 C   0  0  0  0  0
   13.1725   -4.0472    0.2966 C   0  0  0  0  0
    7.6903   -3.7657   -1.0177 C   0  0  0  0  0
    6.8171   -2.6698   -1.0675 C   0  0  0  0  0
    5.4239   -2.8695   -1.1126 C   0  0  0  0  0
    4.9228   -4.1797   -1.1080 C   0  0  0  0  0
    5.7771   -5.2746   -1.0596 C   0  0  0  0  0
    7.1581   -5.0717   -1.0001 C   0  0  0  0  0
    5.3917   -6.5877   -1.0443 O   0  0  0  0  0
    4.0768   -6.8635   -1.5118 C   0  0  0  0  0
    6.8680   -0.0313    5.6182 H   0  0  0  0  0
    5.2589    0.6872    5.3924 H   0  0  0  0  0
    6.6811    1.7316    5.4180 H   0  0  0  0  0
    8.4821    1.3900    3.5845 H   0  0  0  0  0
    8.7674    1.1342    1.1559 H   0  0  0  0  0
    4.7809   -0.5168    0.8700 H   0  0  0  0  0
    4.5006   -0.2451    3.2974 H   0  0  0  0  0
   10.4032   -4.4211    0.0784 H   0  0  0  0  0
   10.2718   -4.8732   -1.6247 H   0  0  0  0  0
   11.4278   -2.9146   -2.3783 H   0  0  0  0  0
   11.3870   -1.8977    0.5078 H   0  0  0  0  0
   12.2725   -1.1071   -0.7958 H   0  0  0  0  0
   10.0100   -0.1441   -0.2909 H   0  0  0  0  0
   10.2718   -0.5603   -1.9946 H   0  0  0  0  0
   13.6688   -3.0425   -2.8716 H   0  0  0  0  0
   14.8062   -3.8072   -1.7768 H   0  0  0  0  0
   14.1672   -2.2018   -1.3870 H   0  0  0  0  0
   12.4047   -4.6104    0.8343 H   0  0  0  0  0
   13.3600   -3.1125    0.8355 H   0  0  0  0  0
   14.0836   -4.6542    0.3566 H   0  0  0  0  0
    4.7219   -2.0431   -1.1715 H   0  0  0  0  0
    3.8446   -4.3051   -1.1387 H   0  0  0  0  0
    7.8243   -5.9295   -0.9546 H   0  0  0  0  0
    3.9711   -7.9502   -1.5865 H   0  0  0  0  0
    3.9136   -6.4431   -2.5100 H   0  0  0  0  0
    3.3237   -6.5044   -0.8034 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 22  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 21  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
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 28 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2165557

>  <PubChem CID>
16222866

>  <Formula>
C22H26N2O3S

>  <Molecular Weight>
398.521000

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

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2C3=C(CC(CC3)N(C)C)C4=C2C=CC(=C4)OC

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2C3=C(CC(CC3)N(C)C)C4=C2C=CC(=C4)OC

>  <InChI Std. ID>
InChI=1S/C22H26N2O3S/c1-15-5-9-18(10-6-15)28(25,26)24-21-11-7-16(23(2)3)13-19(21)20-14-17(27-4)8-12-22(20)24/h5-6,8-10,12,14,16H,7,11,13H2,1-4H3

>  <InChI Key>
ALWRRUFJVQDOPL-UHFFFAOYSA-N

