
 CHEMBL248716

 66 70  0  0  0  0  0  0  0  0999 V2000
    1.3977   -1.2099    1.9078 C   0  0  0  0  0
    2.6724   -0.8456    1.3034 N   0  0  0  0  0
    2.5192    0.1860    0.2767 C   0  0  0  0  0
    3.8781    0.8381   -0.0450 C   0  0  0  0  0
    5.0133   -0.2097   -0.1227 C   0  0  0  0  0
    4.4355   -1.6123   -0.3228 C   0  0  0  0  0
    3.5113   -1.9870    0.8564 C   0  0  0  0  0
    2.7688   -3.2867    0.4717 C   0  0  0  0  0
    3.6539   -4.3770   -0.1048 C   0  0  0  0  0
    3.1706   -5.6922   -0.2395 C   0  0  0  0  0
    3.9745   -6.6963   -0.7794 C   0  0  0  0  0
    5.2709   -6.4086   -1.2021 C   0  0  0  0  0
    5.7722   -5.1103   -1.1012 C   0  0  0  0  0
    4.9615   -4.0825   -0.5673 C   0  0  0  0  0
    5.5260   -2.6768   -0.4631 C   0  0  0  0  0
    7.0349   -4.7386   -1.4861 O   0  0  0  0  0
    7.8382   -5.7148   -2.1367 C   0  0  0  0  0
    1.4105   -6.1935    0.2817 Br  0  0  0  0  0
    3.7302    1.6297   -1.3469 C   0  0  0  0  0
    4.2607    1.2420   -2.3918 O   0  0  0  0  0
    2.9270    2.7686   -1.3309 N   0  0  0  0  0
    2.7145    3.6001   -0.1482 C   0  0  0  0  0
    3.8188    4.6670   -0.0364 C   0  0  0  0  0
    3.9962    5.4553   -1.2899 N   0  0  0  0  0
    3.9866    4.6382   -2.5464 C   0  0  0  0  0
    2.8756    3.5693   -2.5498 C   0  0  0  0  0
    4.9659    6.4865   -1.2453 C   0  0  0  0  0
    5.3603    7.1820   -2.4061 C   0  0  0  0  0
    6.3297    8.1967   -2.3842 C   0  0  0  0  0
    6.9178    8.5610   -1.1744 C   0  0  0  0  0
    6.5279    7.9297    0.0046 C   0  0  0  0  0
    5.5596    6.9158   -0.0403 C   0  0  0  0  0
    7.9407    9.6106   -1.1387 N   0  0  0  0  0
    8.4302    9.9030   -0.0388 O   0  0  0  0  0
    8.2588   10.1434   -2.2118 O   0  0  0  0  0
    0.9217   -0.3287    2.3534 H   0  0  0  0  0
    1.5426   -1.9229    2.7260 H   0  0  0  0  0
    0.6969   -1.6354    1.1815 H   0  0  0  0  0
    1.8353    0.9638    0.6354 H   0  0  0  0  0
    2.0482   -0.2290   -0.6254 H   0  0  0  0  0
    4.1710    1.5358    0.7479 H   0  0  0  0  0
    5.5741   -0.1893    0.8220 H   0  0  0  0  0
    5.7414    0.0278   -0.9062 H   0  0  0  0  0
    3.8543   -1.6067   -1.2575 H   0  0  0  0  0
    4.1469   -2.2253    1.7220 H   0  0  0  0  0
    1.9938   -3.0601   -0.2719 H   0  0  0  0  0
    2.2836   -3.6743    1.3745 H   0  0  0  0  0
    3.5999   -7.7125   -0.8765 H   0  0  0  0  0
    5.8621   -7.2232   -1.6070 H   0  0  0  0  0
    6.2065   -2.6433    0.3973 H   0  0  0  0  0
    6.1118   -2.4431   -1.3607 H   0  0  0  0  0
    8.7766   -5.2343   -2.4299 H   0  0  0  0  0
    7.3559   -6.0838   -3.0482 H   0  0  0  0  0
    8.0838   -6.5371   -1.4569 H   0  0  0  0  0
    2.6816    3.0097    0.7684 H   0  0  0  0  0
    1.7348    4.0815   -0.2552 H   0  0  0  0  0
    3.5281    5.3271    0.7887 H   0  0  0  0  0
    4.7648    4.1713    0.2173 H   0  0  0  0  0
    3.7993    5.2665   -3.4223 H   0  0  0  0  0
    4.9630    4.1521   -2.6649 H   0  0  0  0  0
    1.8898    4.0490   -2.5906 H   0  0  0  0  0
    2.9639    2.9359   -3.4390 H   0  0  0  0  0
    4.9155    6.9630   -3.3718 H   0  0  0  0  0
    6.6022    8.6854   -3.3170 H   0  0  0  0  0
    6.9596    8.2039    0.9650 H   0  0  0  0  0
    5.3000    6.4664    0.9132 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4 19  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 15  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 18  1  0  0  0
 11 12  2  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 13 14  2  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 15 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
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 26  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 23 58  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 25 60  1  0  0  0
 26 61  1  0  0  0
 26 62  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 63  1  0  0  0
 29 30  2  0  0  0
 29 64  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 65  1  0  0  0
 32 66  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
M  CHG  2  33   1  35  -1
M  END

>  <Chemical Name>
CHEMBL248716

>  <PubChem CID>
44441675

>  <Formula>
C26H31BrN4O4

>  <Molecular Weight>
543.462000

>  <IUPAC Name>
[(3R,4aR,10aR)-9-bromo-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>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CC(CC2C1CC3=C(C=CC(=C3C2)OC)Br)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(C=CC(=C3C2)OC)Br)C(=O)N4CCN(CC4)C5=CC=C(C=C5)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C26H31BrN4O4/c1-28-16-18(13-17-14-22-21(15-24(17)28)23(27)7-8-25(22)35-2)26(32)30-11-9-29(10-12-30)19-3-5-20(6-4-19)31(33)34/h3-8,17-18,24H,9-16H2,1-2H3/t17-,18-,24-/m1/s1

>  <InChI Key>
BGGCZYSOBFCLJX-QZTZHPFYSA-N

