
 pergolide

 48 51  0  0  0  0  0  0  0  0999 V2000
    3.2554    2.2175    3.0953 C   0  0  0  0  0
    2.9166    2.1593    1.6133 C   0  0  0  0  0
    3.6953    1.0623    0.8667 C   0  0  0  0  0
    5.1598    1.2399    0.8232 N   0  0  0  0  0
    5.5102    2.5472    0.2288 C   0  0  0  0  0
    6.9163    2.6088   -0.3885 C   0  0  0  0  0
    7.0317    1.5943   -1.5415 C   0  0  0  0  0
    6.1301    0.3516   -1.3607 C   0  0  0  0  0
    5.8959    0.1010    0.1869 C   0  0  0  0  0
    5.3535   -1.3311    0.5564 C   0  0  0  0  0
    6.0696   -2.3977   -0.1982 C   0  0  0  0  0
    6.2665   -3.7413    0.0177 C   0  0  0  0  0
    6.9224   -4.2489   -1.0870 N   0  0  0  0  0
    7.1330   -3.2511   -2.0159 C   0  0  0  0  0
    7.6928   -3.2550   -3.2943 C   0  0  0  0  0
    7.7205   -2.0247   -3.9703 C   0  0  0  0  0
    7.2333   -0.8462   -3.3855 C   0  0  0  0  0
    6.6983   -0.8519   -2.0894 C   0  0  0  0  0
    6.6414   -2.0932   -1.4478 C   0  0  0  0  0
    7.2192    4.0502   -0.8359 C   0  0  0  0  0
    8.8533    4.3078   -1.6118 S   0  0  0  0  0
    9.9244    3.9291   -0.2035 C   0  0  0  0  0
    2.6516    2.9846    3.5892 H   0  0  0  0  0
    4.3101    2.4601    3.2582 H   0  0  0  0  0
    3.0438    1.2584    3.5808 H   0  0  0  0  0
    3.0761    3.1422    1.1571 H   0  0  0  0  0
    1.8445    1.9481    1.5113 H   0  0  0  0  0
    3.2977    0.9819   -0.1535 H   0  0  0  0  0
    3.4483    0.1303    1.3844 H   0  0  0  0  0
    5.4344    3.3094    1.0138 H   0  0  0  0  0
    4.7887    2.8174   -0.5549 H   0  0  0  0  0
    7.6342    2.3347    0.3965 H   0  0  0  0  0
    8.0857    1.2934   -1.6191 H   0  0  0  0  0
    6.7772    2.0670   -2.4989 H   0  0  0  0  0
    5.1524    0.5545   -1.8198 H   0  0  0  0  0
    6.8987    0.1171    0.6441 H   0  0  0  0  0
    4.2954   -1.4260    0.2869 H   0  0  0  0  0
    5.4477   -1.4966    1.6361 H   0  0  0  0  0
    5.9838   -4.3906    0.8350 H   0  0  0  0  0
    7.1821   -5.2149   -1.2146 H   0  0  0  0  0
    8.0709   -4.1600   -3.7553 H   0  0  0  0  0
    8.1304   -1.9847   -4.9781 H   0  0  0  0  0
    7.2760    0.0793   -3.9552 H   0  0  0  0  0
    7.1376    4.7382    0.0131 H   0  0  0  0  0
    6.4713    4.3711   -1.5703 H   0  0  0  0  0
   10.9498    4.2161   -0.4501 H   0  0  0  0  0
    9.9118    2.8577    0.0110 H   0  0  0  0  0
    9.6119    4.4900    0.6810 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6 20  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 19  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 22 48  1  0  0  0
M  END

>  <Chemical Name>
pergolide

>  <PubChem CID>
47811

>  <Formula>
C19H26N2S

>  <Molecular Weight>
314.491000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

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

>  <Isomeric SMILES>
CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC

>  <InChI Std. ID>
InChI=1S/C19H26N2S/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/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1

>  <InChI Key>
YEHCICAEULNIGD-MZMPZRCHSA-N

