
 CHEMBL251301

 54 57  0  0  0  0  0  0  0  0999 V2000
    1.3899   -1.2051    1.7113 C   0  0  0  0  0
    2.6017   -0.7774    1.0283 N   0  0  0  0  0
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    4.9414   -3.8723   -0.9993 C   0  0  0  0  0
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    5.3277   -6.2045   -1.5685 C   0  0  0  0  0
    4.0689   -6.5392   -1.0720 C   0  0  0  0  0
    3.2481   -5.5537   -0.5323 C   0  0  0  0  0
    6.9973   -4.4708   -1.9965 O   0  0  0  0  0
    7.6347   -5.3196   -2.9440 C   0  0  0  0  0
    3.4636    1.9148   -1.5074 C   0  0  0  0  0
    2.4774    1.8009   -2.2384 O   0  0  0  0  0
    4.4592    2.8497   -1.7775 N   0  0  0  0  0
    5.4417    3.3211   -0.7936 C   0  0  0  0  0
    6.7410    3.8158   -1.4557 C   0  0  0  0  0
    6.5152    4.7917   -2.5359 N   0  0  0  0  0
    5.6003    4.2023   -3.5315 C   0  0  0  0  0
    4.2640    3.7431   -2.9235 C   0  0  0  0  0
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    1.6236   -1.9242    2.5038 H   0  0  0  0  0
    0.6591   -1.6511    1.0285 H   0  0  0  0  0
    1.6425    1.0125    0.4315 H   0  0  0  0  0
    1.8545   -0.1632   -0.8547 H   0  0  0  0  0
    3.9005    1.6195    0.5627 H   0  0  0  0  0
    5.4977    0.0341    0.3163 H   0  0  0  0  0
    5.4154    0.2820   -1.4214 H   0  0  0  0  0
    3.6595   -1.4423   -1.6144 H   0  0  0  0  0
    4.1517   -2.1036    1.3286 H   0  0  0  0  0
    1.9565   -2.9854   -0.6135 H   0  0  0  0  0
    2.2763   -3.6232    1.0117 H   0  0  0  0  0
    6.1753   -2.3601   -0.1445 H   0  0  0  0  0
    5.9289   -2.1831   -1.8907 H   0  0  0  0  0
    5.9496   -7.0040   -1.9566 H   0  0  0  0  0
    3.7309   -7.5718   -1.0989 H   0  0  0  0  0
    2.2683   -5.8303   -0.1486 H   0  0  0  0  0
    8.4967   -4.7800   -3.3480 H   0  0  0  0  0
    6.9680   -5.5564   -3.7805 H   0  0  0  0  0
    8.0086   -6.2306   -2.4665 H   0  0  0  0  0
    5.6905    2.5417   -0.0717 H   0  0  0  0  0
    4.9659    4.1396   -0.2390 H   0  0  0  0  0
    7.3835    4.2725   -0.6951 H   0  0  0  0  0
    7.2928    2.9586   -1.8608 H   0  0  0  0  0
    6.0680    5.6186   -2.1396 H   0  0  0  0  0
    5.4092    4.9407   -4.3176 H   0  0  0  0  0
    6.0979    3.3504   -4.0118 H   0  0  0  0  0
    3.6922    4.6086   -2.5658 H   0  0  0  0  0
    3.6657    3.2505   -3.6974 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4 18  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 15  1  0  0  0
  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL251301

>  <PubChem CID>
44441932

>  <Formula>
C20H29N3O2

>  <Molecular Weight>
343.471000

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

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CC(CC2C1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCNCC4

>  <Isomeric SMILES>
CN1C[C@@H](C[C@H]2[C@H]1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCNCC4

>  <InChI Std. ID>
InChI=1S/C20H29N3O2/c1-22-13-16(20(24)23-8-6-21-7-9-23)10-15-11-17-14(12-18(15)22)4-3-5-19(17)25-2/h3-5,15-16,18,21H,6-13H2,1-2H3/t15-,16-,18-/m1/s1

>  <InChI Key>
LSPLUDUYNUDLND-JFIYKMOQSA-N

