
 8 beta-[(Methylthio)methyl]-6-propylergoline

 57 59  0  0  0  0  0  0  0  0999 V2000
    1.8481    2.4898    2.5375 C   0  0  0  0  0
    3.3272    2.7255    2.2627 C   0  0  0  0  0
    3.9211    1.5874    1.4164 C   0  0  0  0  0
    5.3668    1.7190    1.1541 N   0  0  0  0  0
    5.6861    3.0192    0.5352 C   0  0  0  0  0
    7.0101    3.0280   -0.2419 C   0  0  0  0  0
    6.9233    2.0491   -1.4258 C   0  0  0  0  0
    6.0439    0.8120   -1.1368 C   0  0  0  0  0
    5.9721    0.5593    0.4276 C   0  0  0  0  0
    5.4063   -0.8527    0.8401 C   0  0  0  0  0
    5.9996   -1.9390    0.0091 C   0  0  0  0  0
    6.1365   -3.2955    0.1878 C   0  0  0  0  0
    6.6860   -3.8160   -0.9653 N   0  0  0  0  0
    6.8743   -2.8162   -1.8956 C   0  0  0  0  0
    7.3395   -2.8259   -3.2103 C   0  0  0  0  0
    7.3655   -1.5899   -3.8758 C   0  0  0  0  0
    6.9603   -0.4017   -3.2492 C   0  0  0  0  0
    6.5265   -0.4004   -1.9158 C   0  0  0  0  0
    6.4824   -1.6440   -1.2785 C   0  0  0  0  0
    7.3513    4.4631   -0.6793 C   0  0  0  0  0
    8.8900    4.6450   -1.6495 S   0  0  0  0  0
   10.0943    4.0627   -0.4299 C   0  0  0  0  0
    0.6930   -2.0171   -1.9792 C   0  0  0  0  0
    2.2367   -2.6593   -1.3745 S   0  0  0  0  0
    2.2273   -2.6348    0.0697 O   0  0  0  0  0
    2.6013   -3.8346   -2.1332 O   0  0  0  0  0
    3.1845   -1.4598   -1.8946 O   0  0  0  0  0
    1.2774    2.4652    1.6034 H   0  0  0  0  0
    1.4454    3.2949    3.1600 H   0  0  0  0  0
    1.6896    1.5425    3.0623 H   0  0  0  0  0
    3.8632    2.7960    3.2166 H   0  0  0  0  0
    3.4289    3.6910    1.7559 H   0  0  0  0  0
    3.3709    1.5064    0.4703 H   0  0  0  0  0
    3.7368    0.6709    1.9865 H   0  0  0  0  0
    5.7361    3.7732    1.3301 H   0  0  0  0  0
    4.8860    3.3239   -0.1540 H   0  0  0  0  0
    7.7974    2.6858    0.4429 H   0  0  0  0  0
    7.9455    1.7433   -1.6846 H   0  0  0  0  0
    6.5206    2.5555   -2.3133 H   0  0  0  0  0
    5.0223    1.0175   -1.4875 H   0  0  0  0  0
    7.0193    0.5239    0.7687 H   0  0  0  0  0
    4.3239   -0.8924    0.6820 H   0  0  0  0  0
    5.6036   -1.0357    1.9028 H   0  0  0  0  0
    5.8754   -3.9423    1.0152 H   0  0  0  0  0
    6.8860   -4.7945   -1.1216 H   0  0  0  0  0
    7.6541   -3.7387   -3.7038 H   0  0  0  0  0
    7.7113   -1.5529   -4.9074 H   0  0  0  0  0
    6.9948    0.5273   -3.8144 H   0  0  0  0  0
    7.4277    5.1184    0.1957 H   0  0  0  0  0
    6.5404    4.8622   -1.2995 H   0  0  0  0  0
   11.1026    4.2686   -0.7996 H   0  0  0  0  0
   10.0014    2.9843   -0.2812 H   0  0  0  0  0
    9.9618    4.5830    0.5220 H   0  0  0  0  0
    0.7554   -1.9021   -3.0621 H   0  0  0  0  0
    0.5011   -1.0564   -1.4957 H   0  0  0  0  0
   -0.0934   -2.7281   -1.7204 H   0  0  0  0  0
    4.0440   -1.8503   -2.1763 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6 20  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
 11 19  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
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 27 57  1  0  0  0
M  END

>  <Chemical Name>
8 beta-[(Methylthio)methyl]-6-propylergoline

>  <PubChem CID>
21871606

>  <Formula>
C20H30N2O3S2

>  <Molecular Weight>
410.591000

>  <IUPAC Name>
methanesulfonic acid;9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCN1CC(CC2C1CC3=CNC4=CC=CC2=C34)CSC.CS(=O)(=O)O

>  <Isomeric SMILES>
CCCN1CC(CC2C1CC3=CNC4=CC=CC2=C34)CSC.CS(=O)(=O)O

>  <InChI Std. ID>
InChI=1S/C19H26N2S.CH4O3S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21;1-5(2,3)4/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3;1H3,(H,2,3,4)

>  <InChI Key>
UWCVGPLTGZWHGS-UHFFFAOYSA-N

