
 CHEMBL173042

 55 58  0  0  0  0  0  0  0  0999 V2000
    1.7689    0.7809   -0.2118 C   0  0  0  0  0
    3.1880    1.0442   -0.6901 C   0  0  0  0  0
    3.9007    2.0619    0.2006 C   0  0  0  0  0
    5.3432    2.2887   -0.2564 C   0  0  0  0  0
    6.0529    3.3205    0.6253 C   0  0  0  0  0
    7.5087    3.4984    0.1965 C   0  0  0  0  0
    8.3351    4.7044    1.2824 S   0  0  0  0  0
    9.9269    4.7130    0.6112 C   0  0  0  0  0
   10.9177    3.7673    0.5208 C   0  0  0  0  0
   11.0557    2.3456    0.9644 C   0  0  0  0  0
   12.0918    1.6118    0.0448 C   0  0  0  0  0
   13.4812    2.3829   -0.0663 C   0  0  0  0  0
   14.4243    1.5888   -0.9449 C   0  0  0  0  0
   14.2003    0.2947   -1.2520 C   0  0  0  0  0
   13.0057   -0.4808   -0.7269 C   0  0  0  0  0
   12.2470    0.1678    0.3602 N   0  0  0  0  0
   12.8712   -0.0875    1.6581 C   0  0  0  0  0
   15.1181   -0.4754   -2.1572 C   0  0  0  0  0
   13.2435    3.8250   -0.4920 C   0  0  0  0  0
   12.0031    4.3884   -0.1466 C   0  0  0  0  0
   11.6786    5.7048   -0.4164 C   0  0  0  0  0
   12.5823    6.5654   -1.0391 C   0  0  0  0  0
   13.8393    6.0292   -1.3614 C   0  0  0  0  0
   14.1708    4.6929   -1.0866 C   0  0  0  0  0
   10.3973    5.8819    0.0596 N   0  0  0  0  0
    1.2718    0.0661   -0.8751 H   0  0  0  0  0
    1.1793    1.7032   -0.2025 H   0  0  0  0  0
    1.7682    0.3620    0.7997 H   0  0  0  0  0
    3.1577    1.4119   -1.7224 H   0  0  0  0  0
    3.7445    0.0998   -0.6982 H   0  0  0  0  0
    3.8971    1.7079    1.2387 H   0  0  0  0  0
    3.3538    3.0124    0.1816 H   0  0  0  0  0
    5.3515    2.6293   -1.2989 H   0  0  0  0  0
    5.8896    1.3381   -0.2223 H   0  0  0  0  0
    6.0074    2.9905    1.6710 H   0  0  0  0  0
    5.5199    4.2775    0.5593 H   0  0  0  0  0
    7.5588    3.8554   -0.8378 H   0  0  0  0  0
    8.0296    2.5383    0.2518 H   0  0  0  0  0
   11.3897    2.3410    2.0079 H   0  0  0  0  0
   10.0926    1.8280    0.9175 H   0  0  0  0  0
   11.6302    1.6458   -0.9579 H   0  0  0  0  0
   13.9386    2.4421    0.9311 H   0  0  0  0  0
   15.3143    2.0818   -1.3216 H   0  0  0  0  0
   13.3237   -1.4821   -0.4083 H   0  0  0  0  0
   12.3176   -0.6447   -1.5670 H   0  0  0  0  0
   12.2929    0.3599    2.4721 H   0  0  0  0  0
   13.9014    0.2762    1.7267 H   0  0  0  0  0
   12.8860   -1.1647    1.8614 H   0  0  0  0  0
   15.9399    0.1424   -2.5339 H   0  0  0  0  0
   14.5646   -0.8555   -3.0221 H   0  0  0  0  0
   15.5551   -1.3246   -1.6226 H   0  0  0  0  0
   12.3412    7.6012   -1.2491 H   0  0  0  0  0
   14.5827    6.6726   -1.8286 H   0  0  0  0  0
   15.1699    4.3469   -1.3370 H   0  0  0  0  0
    9.8746    6.7436    0.0223 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  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  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
  8 25  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 20  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 11 41  1  0  0  0
 12 19  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 14  2  0  0  0
 13 43  1  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 52  1  0  0  0
 23 24  2  0  0  0
 23 53  1  0  0  0
 24 54  1  0  0  0
 25 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL173042

>  <PubChem CID>
10428247

>  <Formula>
C22H30N2S

>  <Molecular Weight>
354.556000

>  <IUPAC Name>
(6aR,10aR)-5-hexylsulfanyl-7,9-dimethyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCCCCSC1=C2CC3C(C=C(CN3C)C)C4=C2C(=CC=C4)N1

>  <Isomeric SMILES>
CCCCCCSC1=C2C[C@@H]3[C@H](C=C(CN3C)C)C4=C2C(=CC=C4)N1

>  <InChI Std. ID>
InChI=1S/C22H30N2S/c1-4-5-6-7-11-25-22-18-13-20-17(12-15(2)14-24(20)3)16-9-8-10-19(23-22)21(16)18/h8-10,12,17,20,23H,4-7,11,13-14H2,1-3H3/t17-,20-/m1/s1

>  <InChI Key>
APPQUNGDZNNCCP-YLJYHZDGSA-N

