
 Obelin

 66 70  0  0  0  0  0  0  0  0999 V2000
    1.0505   -0.2702    0.0599 C   0  0  0  0  0
    2.4441   -0.1197    0.4700 N   0  0  0  0  0
    2.9303    1.2278    0.1235 C   0  0  0  0  0
    4.4400    1.2986   -0.1412 C   0  0  0  0  0
    4.7391    0.4115   -1.3524 C   0  0  0  0  0
    4.1180   -0.9969   -1.2257 C   0  0  0  0  0
    3.3593   -1.2210    0.1005 C   0  0  0  0  0
    2.7044   -2.6231    0.0817 C   0  0  0  0  0
    3.6467   -3.7320   -0.3169 C   0  0  0  0  0
    4.8262   -3.4721   -1.0363 C   0  0  0  0  0
    5.2292   -2.0565   -1.3753 C   0  0  0  0  0
    5.6803   -4.5416   -1.3754 C   0  0  0  0  0
    5.3148   -5.8547   -1.0666 C   0  0  0  0  0
    4.1246   -6.1102   -0.3883 C   0  0  0  0  0
    3.2980   -5.0557   -0.0118 C   0  0  0  0  0
    6.8365   -4.2081   -2.0355 O   0  0  0  0  0
    7.9257   -5.1104   -1.8766 C   0  0  0  0  0
    4.8481    2.7492   -0.3977 C   0  0  0  0  0
    4.0252    3.5656   -0.8198 O   0  0  0  0  0
    6.1603    3.1227   -0.1456 N   0  0  0  0  0
    7.3172    2.2208   -0.0716 C   0  0  0  0  0
    8.1515    2.2890   -1.3752 C   0  0  0  0  0
    8.4938    3.6988   -1.7124 N   0  0  0  0  0
    7.3121    4.6001   -1.7450 C   0  0  0  0  0
    6.5509    4.5123   -0.4112 C   0  0  0  0  0
    9.3954    3.7948   -2.7850 C   0  0  0  0  0
    9.0313    4.2345   -4.0668 C   0  0  0  0  0
    9.9694    4.3188   -5.1033 C   0  0  0  0  0
   11.3001    3.9669   -4.8590 C   0  0  0  0  0
   11.6916    3.5284   -3.5921 C   0  0  0  0  0
   10.7394    3.4428   -2.5706 C   0  0  0  0  0
   12.2882    4.0611   -5.9401 N   0  0  0  0  0
   13.4608    3.7528   -5.6785 O   0  0  0  0  0
   11.8938    4.4406   -7.0514 O   0  0  0  0  0
    0.4570    0.5949    0.3793 H   0  0  0  0  0
    0.5843   -1.1368    0.5391 H   0  0  0  0  0
    0.9530   -0.3669   -1.0270 H   0  0  0  0  0
    2.6631    1.9093    0.9408 H   0  0  0  0  0
    2.4050    1.5969   -0.7698 H   0  0  0  0  0
    4.9681    0.9445    0.7520 H   0  0  0  0  0
    5.8158    0.3528   -1.5362 H   0  0  0  0  0
    4.3324    0.8854   -2.2572 H   0  0  0  0  0
    3.4083   -1.1276   -2.0556 H   0  0  0  0  0
    4.1125   -1.2498    0.9026 H   0  0  0  0  0
    1.8741   -2.6517   -0.6350 H   0  0  0  0  0
    2.2992   -2.8368    1.0793 H   0  0  0  0  0
    6.0690   -1.7968   -0.7160 H   0  0  0  0  0
    5.5957   -2.0173   -2.4091 H   0  0  0  0  0
    5.9301   -6.6997   -1.3560 H   0  0  0  0  0
    3.8400   -7.1330   -0.1550 H   0  0  0  0  0
    2.3724   -5.2698    0.5191 H   0  0  0  0  0
    8.8232   -4.6196   -2.2657 H   0  0  0  0  0
    7.7689   -6.0232   -2.4595 H   0  0  0  0  0
    8.1035   -5.3411   -0.8202 H   0  0  0  0  0
    7.0208    1.1908    0.1306 H   0  0  0  0  0
    7.9296    2.5548    0.7747 H   0  0  0  0  0
    9.0555    1.6851   -1.2344 H   0  0  0  0  0
    7.5774    1.8519   -2.2020 H   0  0  0  0  0
    7.6336    5.6368   -1.8995 H   0  0  0  0  0
    6.6342    4.3134   -2.5584 H   0  0  0  0  0
    7.1940    4.8358    0.4165 H   0  0  0  0  0
    5.6803    5.1754   -0.4286 H   0  0  0  0  0
    8.0041    4.5049   -4.2948 H   0  0  0  0  0
    9.6431    4.6588   -6.0840 H   0  0  0  0  0
   12.7227    3.2585   -3.3780 H   0  0  0  0  0
   11.0571    3.1227   -1.5801 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4 18  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 15  1  0  0  0
  9 10  2  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 11 47  1  0  0  0
 11 48  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 14 15  2  0  0  0
 14 50  1  0  0  0
 15 51  1  0  0  0
 16 17  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 17 54  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 21 56  1  0  0  0
 22 23  1  0  0  0
 22 57  1  0  0  0
 22 58  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  1  0  0  0
 24 59  1  0  0  0
 24 60  1  0  0  0
 25 61  1  0  0  0
 25 62  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 63  1  0  0  0
 28 29  2  0  0  0
 28 64  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 65  1  0  0  0
 31 66  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
M  CHG  2  32   1  34  -1
M  END

>  <Chemical Name>
Obelin

>  <PubChem CID>
5311377

>  <Formula>
C26H32N4O4

>  <Molecular Weight>
464.566000

>  <IUPAC Name>
[(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CC(CC2C1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCN(CC4)C5=CC=C(C=C5)[N+](=O)[O-]

>  <Isomeric SMILES>
CN1C[C@@H](C[C@H]2[C@H]1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCN(CC4)C5=CC=C(C=C5)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C26H32N4O4/c1-27-17-20(14-19-15-23-18(16-24(19)27)4-3-5-25(23)34-2)26(31)29-12-10-28(11-13-29)21-6-8-22(9-7-21)30(32)33/h3-9,19-20,24H,10-17H2,1-2H3/t19-,20-,24-/m1/s1

>  <InChI Key>
INULNSAIIZKOQE-YOSAUDMPSA-N

