
 Ergoatetrine

 47 50  0  0  0  0  0  0  0  0999 V2000
    8.7273   -1.1174   -1.2362 C   0  0  0  0  0
    7.6530   -1.0313   -0.1570 C   0  0  0  0  0
    8.2417   -1.2723    1.2444 C   0  0  0  0  0
    7.2069   -1.2205    2.2273 O   0  0  0  0  0
    6.8865    0.2141   -0.2494 N   0  0  0  0  0
    7.4080    1.4690    0.0030 C   0  0  0  0  0
    8.5754    1.6417    0.3394 O   0  0  0  0  0
    6.3915    2.6086   -0.1565 C   0  0  0  0  0
    7.1155    3.9652   -0.0705 C   0  0  0  0  0
    6.1600    5.0912   -0.0129 N   0  0  0  0  0
    5.3448    5.0197    1.2403 C   0  0  0  0  0
    4.1574    6.0564    1.1689 C   0  0  0  0  0
    3.1942    5.8444    2.2860 C   0  0  0  0  0
    2.2664    6.6536    2.8989 C   0  0  0  0  0
    1.6428    5.9049    3.8746 N   0  0  0  0  0
    2.1557    4.6253    3.8973 C   0  0  0  0  0
    1.8618    3.5102    4.6857 C   0  0  0  0  0
    2.6013    2.3433    4.4317 C   0  0  0  0  0
    3.5869    2.2942    3.4355 C   0  0  0  0  0
    3.8644    3.4200    2.6499 C   0  0  0  0  0
    3.1260    4.5810    2.9097 C   0  0  0  0  0
    4.8679    3.5689    1.5697 C   0  0  0  0  0
    5.3211    2.4923    0.9010 C   0  0  0  0  0
    6.9023    6.3533   -0.1004 C   0  0  0  0  0
    8.2921   -0.9628   -2.2293 H   0  0  0  0  0
    9.2074   -2.1014   -1.2265 H   0  0  0  0  0
    9.5073   -0.3622   -1.0956 H   0  0  0  0  0
    6.9117   -1.8180   -0.3454 H   0  0  0  0  0
    9.0089   -0.5396    1.5132 H   0  0  0  0  0
    8.6990   -2.2659    1.2969 H   0  0  0  0  0
    6.9168   -0.2905    2.2459 H   0  0  0  0  0
    5.9315    0.1456   -0.5797 H   0  0  0  0  0
    5.9236    2.5054   -1.1449 H   0  0  0  0  0
    7.7486    4.0618   -0.9631 H   0  0  0  0  0
    7.7899    4.0006    0.7968 H   0  0  0  0  0
    5.9846    5.3079    2.0900 H   0  0  0  0  0
    3.6222    5.9447    0.2172 H   0  0  0  0  0
    4.5413    7.0812    1.2199 H   0  0  0  0  0
    1.9866    7.6855    2.7331 H   0  0  0  0  0
    0.9121    6.2402    4.4859 H   0  0  0  0  0
    1.1043    3.5372    5.4603 H   0  0  0  0  0
    2.4073    1.4542    5.0291 H   0  0  0  0  0
    4.1408    1.3713    3.2946 H   0  0  0  0  0
    4.9221    1.5051    1.1079 H   0  0  0  0  0
    7.5158    6.3758   -1.0090 H   0  0  0  0  0
    7.5639    6.5055    0.7603 H   0  0  0  0  0
    6.2273    7.2108   -0.1779 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  5  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 24  1  0  0  0
 10 11  1  0  0  0
 11 22  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 14  2  0  0  0
 13 21  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 19  2  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 23 44  1  0  0  0
 24 45  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
M  END

>  <Chemical Name>
Ergoatetrine

>  <PubChem CID>
3250

>  <Formula>
C19H23N3O2

>  <Molecular Weight>
325.412000

>  <IUPAC Name>
N-(1-hydroxypropan-2-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

>  <XlogP>
1.800

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C

>  <Isomeric SMILES>
CC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C

>  <InChI Std. ID>
InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)

>  <InChI Key>
WVVSZNPYNCNODU-UHFFFAOYSA-N

