
 CHEMBL248715

 64 69  0  0  0  0  0  0  0  0999 V2000
    1.1091   -0.2469    0.0787 C   0  0  0  0  0
    2.5122   -0.0675    0.4441 N   0  0  0  0  0
    2.9638    1.2796    0.0566 C   0  0  0  0  0
    4.4747    1.3918   -0.1885 C   0  0  0  0  0
    4.8254    0.4751   -1.3650 C   0  0  0  0  0
    4.2095   -0.9372   -1.2365 C   0  0  0  0  0
    3.4353   -1.1636    0.0799 C   0  0  0  0  0
    2.7810   -2.5666    0.0487 C   0  0  0  0  0
    3.7127   -3.6781   -0.3647 C   0  0  0  0  0
    4.9031   -3.4200   -1.0668 C   0  0  0  0  0
    5.3238   -1.9989   -1.3699 C   0  0  0  0  0
    5.7401   -4.4963   -1.4340 C   0  0  0  0  0
    5.3522   -5.8090   -1.1465 C   0  0  0  0  0
    4.1514   -6.0606   -0.4851 C   0  0  0  0  0
    3.3377   -5.0023   -0.0952 C   0  0  0  0  0
    6.9106   -4.1541   -2.0629 O   0  0  0  0  0
    7.7998   -5.2084   -2.4081 C   0  0  0  0  0
    4.8405    2.8553   -0.4708 C   0  0  0  0  0
    3.9584    3.7069   -0.6103 O   0  0  0  0  0
    6.1828    3.2003   -0.5728 N   0  0  0  0  0
    6.5211    4.6243   -0.7001 C   0  0  0  0  0
    6.9305    5.2028    0.6718 C   0  0  0  0  0
    8.0287    4.4162    1.2949 N   0  0  0  0  0
    7.7789    2.9530    1.3077 C   0  0  0  0  0
    7.3063    2.4062   -0.0557 C   0  0  0  0  0
    9.3203    4.7967    0.8764 C   0  0  0  0  0
   10.0532    3.9261    0.1443 N   0  0  0  0  0
   11.3081    4.3487   -0.1802 C   0  0  0  0  0
   12.1517    3.6111   -0.9058 N   0  0  0  0  0
   13.5374    4.5242   -1.0257 S   0  0  0  0  0
   13.0992    5.8832   -0.1649 N   0  0  0  0  0
   11.8399    5.6689    0.2527 C   0  0  0  0  0
   11.0618    6.5527    1.0192 C   0  0  0  0  0
    9.7837    6.0658    1.3121 C   0  0  0  0  0
    0.5117    0.6155    0.3978 H   0  0  0  0  0
    0.6696   -1.1103    0.5885 H   0  0  0  0  0
    0.9815   -0.3665   -1.0029 H   0  0  0  0  0
    2.6595    1.9766    0.8475 H   0  0  0  0  0
    2.4436    1.6006   -0.8576 H   0  0  0  0  0
    4.9969    1.0830    0.7247 H   0  0  0  0  0
    5.9096    0.4196   -1.5060 H   0  0  0  0  0
    4.4532    0.9262   -2.2956 H   0  0  0  0  0
    3.5090   -1.0720   -2.0736 H   0  0  0  0  0
    4.1801   -1.1911    0.8897 H   0  0  0  0  0
    1.9496   -2.5861   -0.6672 H   0  0  0  0  0
    2.3767   -2.7903    1.0445 H   0  0  0  0  0
    6.1448   -1.7532   -0.6824 H   0  0  0  0  0
    5.7196   -1.9444   -2.3919 H   0  0  0  0  0
    5.9618   -6.6617   -1.4249 H   0  0  0  0  0
    3.8519   -7.0832   -0.2711 H   0  0  0  0  0
    2.4031   -5.2128    0.4208 H   0  0  0  0  0
    8.6870   -4.7609   -2.8662 H   0  0  0  0  0
    7.3471   -5.8791   -3.1457 H   0  0  0  0  0
    8.1277   -5.7586   -1.5196 H   0  0  0  0  0
    5.6809    5.1971   -1.1064 H   0  0  0  0  0
    7.3477    4.7052   -1.4152 H   0  0  0  0  0
    7.1892    6.2627    0.5670 H   0  0  0  0  0
    6.0696    5.1591    1.3509 H   0  0  0  0  0
    8.6554    2.3970    1.6629 H   0  0  0  0  0
    6.9869    2.7701    2.0451 H   0  0  0  0  0
    8.1044    2.4612   -0.8036 H   0  0  0  0  0
    7.0430    1.3551    0.0601 H   0  0  0  0  0
   11.4264    7.5106    1.3635 H   0  0  0  0  0
    9.1304    6.6749    1.9351 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
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 12 13  2  0  0  0
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 13 14  1  0  0  0
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 14 15  2  0  0  0
 14 50  1  0  0  0
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 16 17  1  0  0  0
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 20 25  1  0  0  0
 20 21  1  0  0  0
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 22 23  1  0  0  0
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 23 24  1  0  0  0
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 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 34  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 32  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 33 63  1  0  0  0
 34 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL248715

>  <PubChem CID>
44441669

>  <Formula>
C25H30N6O2S

>  <Molecular Weight>
478.615000

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

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN1CC(CC2C1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCN(CC4)C5=NC6=NSN=C6C=C5

>  <Isomeric SMILES>
CN1C[C@@H](C[C@H]2[C@H]1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCN(CC4)C5=NC6=NSN=C6C=C5

>  <InChI Std. ID>
InChI=1S/C25H30N6O2S/c1-29-15-18(12-17-13-19-16(14-21(17)29)4-3-5-22(19)33-2)25(32)31-10-8-30(9-11-31)23-7-6-20-24(26-23)28-34-27-20/h3-7,17-18,21H,8-15H2,1-2H3/t17-,18-,21-/m1/s1

>  <InChI Key>
GYCOZFHSVQYDLZ-DBXWQHBBSA-N

