
 CHEMBL354362

 49 53  0  0  0  0  0  0  0  0999 V2000
    2.6268   -1.7498    0.5741 C   0  0  0  0  0
    3.0478   -0.2812    0.6125 C   0  0  0  0  0
    2.2740    0.5343   -0.4353 C   0  0  0  0  0
    3.0334    1.7790   -0.9368 C   0  0  0  0  0
    4.0443    2.2904    0.1795 C   0  0  0  0  0
    4.7891    3.6049   -0.2657 C   0  0  0  0  0
    5.3742    3.4537   -1.6297 C   0  0  0  0  0
    6.4249    4.0371   -2.2954 C   0  0  0  0  0
    6.4744    3.5055   -3.5626 N   0  0  0  0  0
    5.4922    2.5531   -3.7219 C   0  0  0  0  0
    5.1395    1.7311   -4.7906 C   0  0  0  0  0
    4.0423    0.8803   -4.5874 C   0  0  0  0  0
    3.3377    0.8488   -3.3722 C   0  0  0  0  0
    3.7199    1.6559   -2.2919 C   0  0  0  0  0
    4.8043    2.5169   -2.5233 C   0  0  0  0  0
    7.5989    5.2313   -1.8687 S   0  0  0  0  0
    8.3357    4.4918   -0.4167 C   0  0  0  0  0
    8.5738    3.1171   -0.2972 C   0  0  0  0  0
    9.1730    2.5952    0.8521 C   0  0  0  0  0
    9.5577    3.4452    1.8863 C   0  0  0  0  0
    9.3421    4.8167    1.7729 C   0  0  0  0  0
    8.7357    5.3374    0.6261 C   0  0  0  0  0
    5.0257    1.2505    0.6076 N   0  0  0  0  0
    4.5580   -0.1288    0.4183 C   0  0  0  0  0
    5.4893    1.4716    1.9778 C   0  0  0  0  0
    1.5458   -1.8464    0.7216 H   0  0  0  0  0
    3.1243   -2.3163    1.3683 H   0  0  0  0  0
    2.8830   -2.2135   -0.3843 H   0  0  0  0  0
    2.7844    0.1007    1.6087 H   0  0  0  0  0
    1.3426    0.8696    0.0421 H   0  0  0  0  0
    1.9508   -0.1063   -1.2605 H   0  0  0  0  0
    2.2813    2.5691   -1.0803 H   0  0  0  0  0
    3.4243    2.5524    1.0500 H   0  0  0  0  0
    5.5519    3.8947    0.4619 H   0  0  0  0  0
    4.0579    4.4231   -0.2939 H   0  0  0  0  0
    7.1495    3.7703   -4.2637 H   0  0  0  0  0
    5.6724    1.7509   -5.7341 H   0  0  0  0  0
    3.7229    0.2307   -5.4003 H   0  0  0  0  0
    2.4823    0.1843   -3.2966 H   0  0  0  0  0
    8.2848    2.4305   -1.0893 H   0  0  0  0  0
    9.3355    1.5237    0.9343 H   0  0  0  0  0
   10.0272    3.0383    2.7779 H   0  0  0  0  0
    9.6471    5.4837    2.5750 H   0  0  0  0  0
    8.5783    6.4112    0.5543 H   0  0  0  0  0
    4.8287   -0.4476   -0.5966 H   0  0  0  0  0
    5.0987   -0.8169    1.0811 H   0  0  0  0  0
    5.9124    2.4725    2.1049 H   0  0  0  0  0
    6.2930    0.7698    2.2282 H   0  0  0  0  0
    4.6835    1.3453    2.7093 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 24  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 14  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 11  2  0  0  0
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 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
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 21 22  2  0  0  0
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 23 24  1  0  0  0
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 25 47  1  0  0  0
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 25 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL354362

>  <PubChem CID>
10383142

>  <Formula>
C22H24N2S

>  <Molecular Weight>
348.508000

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

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1CC2C(CC3=C(NC4=CC=CC2=C34)SC5=CC=CC=C5)N(C1)C

>  <Isomeric SMILES>
C[C@H]1C[C@H]2[C@@H](CC3=C(NC4=CC=CC2=C34)SC5=CC=CC=C5)N(C1)C

>  <InChI Std. ID>
InChI=1S/C22H24N2S/c1-14-11-17-16-9-6-10-19-21(16)18(12-20(17)24(2)13-14)22(23-19)25-15-7-4-3-5-8-15/h3-10,14,17,20,23H,11-13H2,1-2H3/t14-,17+,20+/m0/s1

>  <InChI Key>
FVVUBLWTATZKEN-JNAXZKDPSA-N

