
 trans -Dihydrolisuride

 53 56  0  0  0  0  0  0  0  0999 V2000
    4.5955    3.9130   -4.7030 C   0  0  0  0  0
    5.5644    3.1846   -3.7867 C   0  0  0  0  0
    6.4813    4.1046   -3.1136 N   0  0  0  0  0
    7.7392    4.4012   -3.8012 C   0  0  0  0  0
    8.8366    3.4179   -3.4276 C   0  0  0  0  0
    6.1034    4.5888   -1.8721 C   0  0  0  0  0
    4.9953    4.3584   -1.3863 O   0  0  0  0  0
    7.0522    5.2862   -1.1799 N   0  0  0  0  0
    6.8061    5.8080    0.1576 C   0  0  0  0  0
    6.2626    7.2391    0.1275 C   0  0  0  0  0
    7.3312    8.3035   -0.1838 C   0  0  0  0  0
    8.6348    8.0734    0.7107 C   0  0  0  0  0
    9.7263    9.1773    0.4236 C   0  0  0  0  0
    9.9813    9.3208   -1.0357 C   0  0  0  0  0
   11.0495    9.7694   -1.7761 C   0  0  0  0  0
   10.6800    9.7237   -3.1056 N   0  0  0  0  0
    9.3849    9.2669   -3.2282 C   0  0  0  0  0
    8.5476    9.0858   -4.3285 C   0  0  0  0  0
    7.2504    8.6213   -4.0574 C   0  0  0  0  0
    6.8185    8.3357   -2.7513 C   0  0  0  0  0
    7.6773    8.4930   -1.6550 C   0  0  0  0  0
    8.9563    8.9892   -1.9452 C   0  0  0  0  0
    9.1261    6.6663    0.5796 N   0  0  0  0  0
    8.0782    5.7207    1.0160 C   0  0  0  0  0
   10.3465    6.4136    1.3489 C   0  0  0  0  0
    3.8999    3.2021   -5.1605 H   0  0  0  0  0
    5.1282    4.4338   -5.5050 H   0  0  0  0  0
    4.0118    4.6570   -4.1511 H   0  0  0  0  0
    6.1477    2.4508   -4.3537 H   0  0  0  0  0
    4.9949    2.6210   -3.0389 H   0  0  0  0  0
    8.0594    5.4211   -3.5738 H   0  0  0  0  0
    7.5612    4.3698   -4.8823 H   0  0  0  0  0
    9.0289    3.4249   -2.3504 H   0  0  0  0  0
    9.7666    3.6731   -3.9446 H   0  0  0  0  0
    8.5611    2.3964   -3.7096 H   0  0  0  0  0
    7.8649    5.6576   -1.6486 H   0  0  0  0  0
    6.0473    5.1701    0.6281 H   0  0  0  0  0
    5.8704    7.4589    1.1307 H   0  0  0  0  0
    5.4036    7.3138   -0.5478 H   0  0  0  0  0
    6.9047    9.2694    0.1268 H   0  0  0  0  0
    8.3341    8.2178    1.7595 H   0  0  0  0  0
   10.6543    8.9986    0.9738 H   0  0  0  0  0
    9.3393   10.1364    0.7943 H   0  0  0  0  0
   12.0289   10.1269   -1.4880 H   0  0  0  0  0
   11.2635   10.0087   -3.8788 H   0  0  0  0  0
    8.8659    9.3138   -5.3389 H   0  0  0  0  0
    6.5532    8.4899   -4.8833 H   0  0  0  0  0
    5.7956    7.9968   -2.6090 H   0  0  0  0  0
    8.4608    4.6935    0.9497 H   0  0  0  0  0
    7.8210    5.8990    2.0690 H   0  0  0  0  0
   11.2032    6.9408    0.9193 H   0  0  0  0  0
   10.6158    5.3513    1.3145 H   0  0  0  0  0
   10.2386    6.7026    2.4003 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
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 11 21  1  0  0  0
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 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
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 17 18  2  0  0  0
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M  END

>  <Chemical Name>
trans -Dihydrolisuride

>  <PubChem CID>
5406

>  <Formula>
C20H28N4O

>  <Molecular Weight>
340.471000

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

>  <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)NC1CC2C(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)

>  <InChI Key>
JOAHPSVPXZTVEP-UHFFFAOYSA-N

