
 CHEMBL250304

 64 68  0  0  0  0  0  0  0  0999 V2000
    0.6688   -0.9928    0.3984 C   0  0  0  0  0
    2.0648   -0.6922    0.7118 N   0  0  0  0  0
    2.3755    0.6848    0.2948 C   0  0  0  0  0
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    3.5185   -4.1872   -0.2016 C   0  0  0  0  0
    4.6062   -3.8336   -1.0174 C   0  0  0  0  0
    4.8958   -2.3854   -1.3343 C   0  0  0  0  0
    5.4727   -4.8413   -1.4906 C   0  0  0  0  0
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    4.1591   -6.5239   -0.3501 C   0  0  0  0  0
    3.2945   -5.5362    0.1118 C   0  0  0  0  0
    6.5367   -4.4203   -2.2483 O   0  0  0  0  0
    7.0694   -5.3735   -3.1610 C   0  0  0  0  0
    4.1014    2.4136   -0.2226 C   0  0  0  0  0
    4.4393    2.8178   -1.3367 O   0  0  0  0  0
    3.8843    3.3003    0.8318 N   0  0  0  0  0
    4.1210    2.9497    2.2333 C   0  0  0  0  0
    5.5912    3.2259    2.6192 C   0  0  0  0  0
    6.0111    4.6187    2.2738 N   0  0  0  0  0
    5.6193    5.0483    0.8975 C   0  0  0  0  0
    4.1492    4.7161    0.5863 C   0  0  0  0  0
    7.3161    4.9598    2.6978 C   0  0  0  0  0
    7.7690    4.6198    3.9864 C   0  0  0  0  0
    9.0598    4.9355    4.4138 C   0  0  0  0  0
    9.9291    5.6214    3.5835 C   0  0  0  0  0
    9.5117    6.0106    2.3226 C   0  0  0  0  0
    8.2171    5.6877    1.8918 C   0  0  0  0  0
   11.1693    5.9201    3.9925 F   0  0  0  0  0
    9.4497    4.5701    5.6435 F   0  0  0  0  0
    0.0123   -0.1854    0.7448 H   0  0  0  0  0
    0.3255   -1.8918    0.9197 H   0  0  0  0  0
    0.5102   -1.1187   -0.6785 H   0  0  0  0  0
    1.9919    1.3633    1.0653 H   0  0  0  0  0
    1.8315    0.9399   -0.6268 H   0  0  0  0  0
    4.4679    0.6296    0.9063 H   0  0  0  0  0
    5.3878    0.0696   -1.2131 H   0  0  0  0  0
    3.9390    0.4835   -2.0883 H   0  0  0  0  0
    2.9950   -1.5173   -1.8502 H   0  0  0  0  0
    3.8493   -1.6786    1.0618 H   0  0  0  0  0
    1.6615   -3.2428   -0.3883 H   0  0  0  0  0
    2.1995   -3.4211    1.2939 H   0  0  0  0  0
    5.7726   -2.1036   -0.7356 H   0  0  0  0  0
    5.1738   -2.2883   -2.3916 H   0  0  0  0  0
    5.9179   -6.9682   -1.4687 H   0  0  0  0  0
    3.9858   -7.5640   -0.0871 H   0  0  0  0  0
    2.4424   -5.8218    0.7254 H   0  0  0  0  0
    7.7398   -4.8422   -3.8433 H   0  0  0  0  0
    6.2804   -5.8378   -3.7630 H   0  0  0  0  0
    7.6618   -6.1292   -2.6360 H   0  0  0  0  0
    3.8715    1.9077    2.4414 H   0  0  0  0  0
    3.4516    3.5687    2.8432 H   0  0  0  0  0
    5.6698    3.0355    3.6936 H   0  0  0  0  0
    6.2446    2.5159    2.0963 H   0  0  0  0  0
    5.7356    6.1337    0.7946 H   0  0  0  0  0
    6.2621    4.5484    0.1618 H   0  0  0  0  0
    3.4823    5.2971    1.2347 H   0  0  0  0  0
    3.9116    4.9811   -0.4494 H   0  0  0  0  0
    7.1262    4.1195    4.7016 H   0  0  0  0  0
   10.1885    6.5589    1.6750 H   0  0  0  0  0
    7.9472    6.0134    0.8916 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4 18  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 15  1  0  0  0
  9 10  2  0  0  0
 10 12  1  0  0  0
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 11 46  1  0  0  0
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 12 16  1  0  0  0
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 14 15  2  0  0  0
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 16 17  1  0  0  0
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 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
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 21 55  1  0  0  0
 22 23  1  0  0  0
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 22 57  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  1  0  0  0
 24 58  1  0  0  0
 24 59  1  0  0  0
 25 60  1  0  0  0
 25 61  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 62  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 63  1  0  0  0
 31 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL250304

>  <PubChem CID>
23656026

>  <Formula>
C26H31F2N3O2

>  <Molecular Weight>
455.550000

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

>  <XlogP>
3.9

>  <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)F)F

>  <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)F)F

>  <InChI Std. ID>
InChI=1S/C26H31F2N3O2/c1-29-16-19(12-18-13-21-17(14-24(18)29)4-3-5-25(21)33-2)26(32)31-10-8-30(9-11-31)20-6-7-22(27)23(28)15-20/h3-7,15,18-19,24H,8-14,16H2,1-2H3/t18-,19-,24-/m1/s1

>  <InChI Key>
DXPGUJSZTUBFCW-KHCICDEESA-N

