
 terguride

 53 56  0  0  0  0  0  0  0  0999 V2000
    9.0186    4.6494   -3.6516 C   0  0  0  0  0
    8.0214    5.7928   -3.7497 C   0  0  0  0  0
    6.7439    5.4594   -3.1153 N   0  0  0  0  0
    5.6998    4.9232   -3.9840 C   0  0  0  0  0
    4.7786    6.0204   -4.4950 C   0  0  0  0  0
    6.4315    5.6398   -1.7770 C   0  0  0  0  0
    5.3183    5.3905   -1.3162 O   0  0  0  0  0
    7.4460    6.0876   -0.9813 N   0  0  0  0  0
    7.2393    6.4531    0.4141 C   0  0  0  0  0
    6.6633    7.8659    0.5615 C   0  0  0  0  0
    7.6644    8.9765    0.1855 C   0  0  0  0  0
    9.0838    8.7217    0.8884 C   0  0  0  0  0
   10.1349    9.8223    0.4712 C   0  0  0  0  0
   10.1892    9.9885   -1.0072 C   0  0  0  0  0
   11.1591   10.4156   -1.8852 C   0  0  0  0  0
   10.5986   10.4264   -3.1467 N   0  0  0  0  0
    9.2794   10.0306   -3.0903 C   0  0  0  0  0
    8.2815    9.9270   -4.0584 C   0  0  0  0  0
    7.0181    9.5095   -3.6118 C   0  0  0  0  0
    6.7749    9.1850   -2.2670 C   0  0  0  0  0
    7.7954    9.2538   -1.3075 C   0  0  0  0  0
    9.0338    9.7202   -1.7659 C   0  0  0  0  0
    9.5644    7.3188    0.6806 N   0  0  0  0  0
    8.5654    6.3494    1.1800 C   0  0  0  0  0
   10.8477    7.0533    1.3360 C   0  0  0  0  0
    9.9716    4.9391   -4.1034 H   0  0  0  0  0
    8.6484    3.7631   -4.1750 H   0  0  0  0  0
    9.2037    4.3701   -2.6105 H   0  0  0  0  0
    7.8379    6.0414   -4.8019 H   0  0  0  0  0
    8.4468    6.6915   -3.2977 H   0  0  0  0  0
    5.1094    4.1826   -3.4309 H   0  0  0  0  0
    6.1674    4.3947   -4.8223 H   0  0  0  0  0
    5.3411    6.7895   -5.0315 H   0  0  0  0  0
    4.2517    6.5100   -3.6686 H   0  0  0  0  0
    4.0298    5.6027   -5.1752 H   0  0  0  0  0
    8.2511    6.5232   -1.4039 H   0  0  0  0  0
    6.5274    5.7389    0.8460 H   0  0  0  0  0
    6.3977    8.0055    1.6189 H   0  0  0  0  0
    5.7241    7.9604    0.0073 H   0  0  0  0  0
    7.2705    9.9122    0.6091 H   0  0  0  0  0
    8.9239    8.8493    1.9698 H   0  0  0  0  0
   11.1286    9.6323    0.8858 H   0  0  0  0  0
    9.8096   10.7781    0.9053 H   0  0  0  0  0
   12.1836   10.7265   -1.7343 H   0  0  0  0  0
   11.0753   10.7131   -3.9906 H   0  0  0  0  0
    8.4574   10.1792   -5.0978 H   0  0  0  0  0
    6.2005    9.4366   -4.3268 H   0  0  0  0  0
    5.7710    8.8743   -1.9864 H   0  0  0  0  0
    8.9502    5.3289    1.0506 H   0  0  0  0  0
    8.3892    6.4941    2.2544 H   0  0  0  0  0
   11.6645    7.5934    0.8482 H   0  0  0  0  0
   11.1158    5.9936    1.2531 H   0  0  0  0  0
   10.8295    7.3163    2.4000 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 29  1  0  0  0
  2 30  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 24  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 21  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 23  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 15  2  0  0  0
 14 22  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 19 20  2  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 25 51  1  0  0  0
 25 52  1  0  0  0
 25 53  1  0  0  0
M  END

>  <Chemical Name>
terguride

>  <PubChem CID>
443951

>  <Formula>
C20H28N4O

>  <Molecular Weight>
340.471000

>  <IUPAC Name>
3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-yl]-1,1-diethylurea

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCN(CC)C(=O)NC1CC2C(CC3=CNC4=CC=CC2=C34)N(C1)C

>  <Isomeric SMILES>
CCN(CC)C(=O)N[C@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C

>  <InChI Std. ID>
InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)/t14-,16+,18+/m0/s1

>  <InChI Key>
JOAHPSVPXZTVEP-YXJHDRRASA-N

