
 Lergotrile [USAN:INN]

 39 42  0  0  0  0  0  0  0  0999 V2000
    1.2991   -0.1021    1.4996 C   0  0  0  0  0
    2.7475   -0.0081    1.3363 N   0  0  0  0  0
    3.1144    1.3323    0.8515 C   0  0  0  0  0
    4.5381    1.3743    0.2909 C   0  0  0  0  0
    4.6305    0.4844   -0.9655 C   0  0  0  0  0
    3.6771   -0.7316   -0.9283 C   0  0  0  0  0
    3.3790   -1.1267    0.5788 C   0  0  0  0  0
    2.6845   -2.5296    0.7638 C   0  0  0  0  0
    3.3415   -3.5652   -0.0791 C   0  0  0  0  0
    3.4329   -4.9276   -0.0238 C   0  0  0  0  0
    4.1289   -5.3818   -1.1114 N   0  0  0  0  0
    4.4899   -4.3127   -1.9050 C   0  0  0  0  0
    5.1697   -4.2238   -3.1195 C   0  0  0  0  0
    5.3421   -2.9347   -3.6487 C   0  0  0  0  0
    4.8752   -1.7905   -2.9837 C   0  0  0  0  0
    4.2224   -1.8896   -1.7465 C   0  0  0  0  0
    4.0235   -3.1831   -1.2530 C   0  0  0  0  0
    2.8493   -6.0708    1.0839 Cl  0  0  0  0  0
    4.9881    2.8185    0.0000 C   0  0  0  0  0
    6.4042    2.8689   -0.2780 C   0  0  0  0  0
    7.5329    2.9091   -0.4996 N   0  0  0  0  0
    0.9152    0.7628    2.0536 H   0  0  0  0  0
    1.0225   -0.9778    2.0953 H   0  0  0  0  0
    0.7807   -0.1453    0.5356 H   0  0  0  0  0
    3.0258    2.0350    1.6891 H   0  0  0  0  0
    2.4172    1.6707    0.0725 H   0  0  0  0  0
    5.2136    0.9616    1.0556 H   0  0  0  0  0
    5.6740    0.1576   -1.0678 H   0  0  0  0  0
    4.4056    1.0690   -1.8676 H   0  0  0  0  0
    2.7225   -0.4454   -1.3925 H   0  0  0  0  0
    4.3682   -1.2611    1.0461 H   0  0  0  0  0
    1.6330   -2.4804    0.4575 H   0  0  0  0  0
    2.7190   -2.8211    1.8201 H   0  0  0  0  0
    4.3281   -6.3517   -1.3070 H   0  0  0  0  0
    5.5382   -5.1002   -3.6410 H   0  0  0  0  0
    5.8554   -2.8198   -4.6019 H   0  0  0  0  0
    5.0360   -0.8179   -3.4433 H   0  0  0  0  0
    4.7730    3.4499    0.8705 H   0  0  0  0  0
    4.4143    3.2342   -0.8364 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4 19  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 17  1  0  0  0
 10 11  1  0  0  0
 10 18  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 14 15  2  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 20 21  3  0  0  0
M  END

>  <Chemical Name>
Lergotrile [USAN:INN]

>  <PubChem CID>
37586

>  <Formula>
C17H18ClN3

>  <Molecular Weight>
299.802000

>  <IUPAC Name>
2-(5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-yl)acetonitrile

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CN1CC(CC2C1CC3=C(NC4=CC=CC2=C34)Cl)CC#N

>  <Isomeric SMILES>
CN1CC(CC2C1CC3=C(NC4=CC=CC2=C34)Cl)CC#N

>  <InChI Std. ID>
InChI=1S/C17H18ClN3/c1-21-9-10(5-6-19)7-12-11-3-2-4-14-16(11)13(8-15(12)21)17(18)20-14/h2-4,10,12,15,20H,5,7-9H2,1H3

>  <InChI Key>
JKAHWGPTNVUTNB-UHFFFAOYSA-N

