
 CHEMBL250912

 63 67  0  0  0  0  0  0  0  0999 V2000
    1.0361   -1.3218    1.4584 C   0  0  0  0  0
    2.3376   -0.9926    0.8976 N   0  0  0  0  0
    2.2581    0.1092   -0.0683 C   0  0  0  0  0
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    2.4567   -3.4869    0.2680 C   0  0  0  0  0
    3.3577   -4.5952   -0.2276 C   0  0  0  0  0
    4.5726   -4.3236   -0.8827 C   0  0  0  0  0
    5.0483   -2.9030   -1.0734 C   0  0  0  0  0
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    2.9468   -5.9258   -0.0599 C   0  0  0  0  0
    6.5805   -5.0504   -1.8940 O   0  0  0  0  0
    7.6361   -5.9954   -1.7627 C   0  0  0  0  0
    3.6275    1.8438   -1.2806 C   0  0  0  0  0
    2.6641    2.0043   -2.0322 O   0  0  0  0  0
    4.7148    2.7102   -1.2922 N   0  0  0  0  0
    5.9099    2.6135   -0.4553 C   0  0  0  0  0
    5.9541    3.7816    0.5304 C   0  0  0  0  0
    5.6965    5.1023   -0.1625 C   0  0  0  0  0
    5.1132    5.1175   -1.3800 C   0  0  0  0  0
    4.6596    3.8955   -2.1400 C   0  0  0  0  0
    6.0885    6.3448    0.5465 C   0  0  0  0  0
    6.0184    6.4232    1.9475 C   0  0  0  0  0
    6.4119    7.5805    2.6286 C   0  0  0  0  0
    6.8824    8.6769    1.9142 C   0  0  0  0  0
    6.9659    8.6236    0.5267 C   0  0  0  0  0
    6.5758    7.4626   -0.1510 C   0  0  0  0  0
    7.3672   10.1000    2.7493 Cl  0  0  0  0  0
    0.5651   -0.4294    1.8868 H   0  0  0  0  0
    1.1343   -2.0306    2.2873 H   0  0  0  0  0
    0.3513   -1.7342    0.7102 H   0  0  0  0  0
    1.6444    0.9234    0.3398 H   0  0  0  0  0
    1.7675   -0.2135   -0.9960 H   0  0  0  0  0
    4.0282    1.0331    0.6497 H   0  0  0  0  0
    5.4971   -0.4661   -0.1652 H   0  0  0  0  0
    4.9971   -0.2081   -1.8250 H   0  0  0  0  0
    3.2713   -1.8686   -1.6904 H   0  0  0  0  0
    3.9135   -2.2673    1.2638 H   0  0  0  0  0
    1.6349   -3.3798   -0.4514 H   0  0  0  0  0
    2.0299   -3.8043    1.2272 H   0  0  0  0  0
    5.8843   -2.7428   -0.3798 H   0  0  0  0  0
    5.4359   -2.7791   -2.0927 H   0  0  0  0  0
    5.5576   -7.5505   -1.4729 H   0  0  0  0  0
    3.4127   -8.0028   -0.3769 H   0  0  0  0  0
    1.9982   -6.1493    0.4240 H   0  0  0  0  0
    8.5647   -5.4998   -2.0622 H   0  0  0  0  0
    7.4842   -6.8475   -2.4321 H   0  0  0  0  0
    7.7543   -6.3245   -0.7244 H   0  0  0  0  0
    6.7808    2.6373   -1.1226 H   0  0  0  0  0
    5.9641    1.6770    0.0974 H   0  0  0  0  0
    6.9334    3.7832    1.0232 H   0  0  0  0  0
    5.1881    3.6281    1.3012 H   0  0  0  0  0
    4.9021    6.0575   -1.8835 H   0  0  0  0  0
    3.6484    4.0644   -2.5220 H   0  0  0  0  0
    5.3228    3.7276   -2.9958 H   0  0  0  0  0
    5.6434    5.5883    2.5346 H   0  0  0  0  0
    6.3455    7.6157    3.7127 H   0  0  0  0  0
    7.3373    9.4759   -0.0358 H   0  0  0  0  0
    6.6743    7.4422   -1.2338 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4 18  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 15  1  0  0  0
  9 10  2  0  0  0
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 31 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL250912

>  <PubChem CID>
44441924

>  <Formula>
C27H31ClN2O2

>  <Molecular Weight>
451.007000

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

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1CC(CC2C1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCC(=CC4)C5=CC=C(C=C5)Cl

>  <Isomeric SMILES>
CN1C[C@@H](C[C@H]2[C@H]1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCC(=CC4)C5=CC=C(C=C5)Cl

>  <InChI Std. ID>
InChI=1S/C27H31ClN2O2/c1-29-17-22(14-21-15-24-20(16-25(21)29)4-3-5-26(24)32-2)27(31)30-12-10-19(11-13-30)18-6-8-23(28)9-7-18/h3-10,21-22,25H,11-17H2,1-2H3/t21-,22-,25-/m1/s1

>  <InChI Key>
HDLKZPVVWCGZOT-TZBSWOFLSA-N

