
 CHEMBL440235

 67 71  0  0  0  0  0  0  0  0999 V2000
    0.9998   -0.3311    0.0122 C   0  0  0  0  0
    2.3916   -0.1381    0.4125 N   0  0  0  0  0
    2.8415    1.2069    0.0177 C   0  0  0  0  0
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    4.1573   -6.1093   -0.4448 C   0  0  0  0  0
    3.3162   -5.0633   -0.0763 C   0  0  0  0  0
    6.8542   -4.1806   -2.0835 O   0  0  0  0  0
    7.9543   -5.0686   -1.9244 C   0  0  0  0  0
    4.7694    2.7731   -0.3169 C   0  0  0  0  0
    5.1782    3.1672   -1.4107 O   0  0  0  0  0
    4.6425    3.6400    0.7585 N   0  0  0  0  0
    4.3813    3.2649    2.1593 C   0  0  0  0  0
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    6.1149    5.5037    1.5103 C   0  0  0  0  0
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    5.4224    6.0160    3.8788 C   0  0  0  0  0
    4.2898    6.7247    3.6968 C   0  0  0  0  0
    3.7923    7.6405    4.6870 C   0  0  0  0  0
    4.4521    7.8136    5.8345 C   0  0  0  0  0
    5.7098    7.0666    6.0812 C   0  0  0  0  0
    6.2977    7.2520    7.1451 O   0  0  0  0  0
    6.1296    6.2029    5.0696 N   0  0  0  0  0
    7.3920    5.5032    5.2594 C   0  0  0  0  0
    0.3875    0.5248    0.3211 H   0  0  0  0  0
    0.5576   -1.2005    0.5088 H   0  0  0  0  0
    0.8985   -0.4466   -1.0725 H   0  0  0  0  0
    2.4508    1.9229    0.7489 H   0  0  0  0  0
    2.3946    1.4946   -0.9456 H   0  0  0  0  0
    4.8742    0.9446    0.7794 H   0  0  0  0  0
    5.8786    0.3741   -1.3242 H   0  0  0  0  0
    4.4908    0.8888   -2.2440 H   0  0  0  0  0
    3.4464   -1.0670   -2.0842 H   0  0  0  0  0
    4.0590   -1.2613    0.8871 H   0  0  0  0  0
    1.8852   -2.6642   -0.7386 H   0  0  0  0  0
    2.2594   -2.8671    0.9854 H   0  0  0  0  0
    6.0835   -1.8011   -0.7425 H   0  0  0  0  0
    5.6050   -1.9886   -2.4376 H   0  0  0  0  0
    5.9738   -6.6800   -1.4041 H   0  0  0  0  0
    3.8827   -7.1346   -0.2118 H   0  0  0  0  0
    2.3887   -5.2874    0.4466 H   0  0  0  0  0
    8.8451   -4.5671   -2.3145 H   0  0  0  0  0
    7.8082   -5.9836   -2.5064 H   0  0  0  0  0
    8.1349   -5.2962   -0.8682 H   0  0  0  0  0
    4.1943    2.1971    2.2739 H   0  0  0  0  0
    3.4702    3.7933    2.4642 H   0  0  0  0  0
    5.3175    3.4235    4.1090 H   0  0  0  0  0
    6.4492    3.0898    2.7953 H   0  0  0  0  0
    6.2686    6.5863    1.4312 H   0  0  0  0  0
    7.0478    5.0260    1.1860 H   0  0  0  0  0
    4.0585    5.6224    0.7982 H   0  0  0  0  0
    5.2410    5.2827   -0.4585 H   0  0  0  0  0
    3.6898    6.6099    2.8027 H   0  0  0  0  0
    2.8712    8.1760    4.4844 H   0  0  0  0  0
    4.1197    8.4862    6.6137 H   0  0  0  0  0
    7.2001    4.4308    5.3590 H   0  0  0  0  0
    7.9137    5.8389    6.1601 H   0  0  0  0  0
    8.0488    5.6888    4.4032 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
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  9 15  1  0  0  0
  9 10  2  0  0  0
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 23 24  1  0  0  0
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 26 32  1  0  0  0
 26 27  2  0  0  0
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 29 30  1  0  0  0
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 32 33  1  0  0  0
 33 65  1  0  0  0
 33 66  1  0  0  0
 33 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL440235

>  <PubChem CID>
44441875

>  <Formula>
C26H34N4O3

>  <Molecular Weight>
450.583000

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

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CC(CC2C1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCN(CC4)C5=CC=CC(=O)N5C

>  <Isomeric SMILES>
CN1C[C@@H](C[C@H]2[C@H]1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCN(CC4)C5=CC=CC(=O)N5C

>  <InChI Std. ID>
InChI=1S/C26H34N4O3/c1-27-17-20(14-19-15-21-18(16-22(19)27)6-4-7-23(21)33-3)26(32)30-12-10-29(11-13-30)24-8-5-9-25(31)28(24)2/h4-9,19-20,22H,10-17H2,1-3H3/t19-,20-,22-/m1/s1

>  <InChI Key>
HAFHOGWQDQXSBZ-KCZVDYSFSA-N

