
 CHEMBL514411

 62 66  0  0  0  0  0  0  0  0999 V2000
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    0.7627    6.0343   -0.7163 O   0  0  0  0  0
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    0.0183    1.2355   -0.9112 H   0  0  0  0  0
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    0.9430    3.4951   -1.2312 H   0  0  0  0  0
    4.6620    2.3954    0.4334 H   0  0  0  0  0
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    2.0516    2.0527    1.9999 H   0  0  0  0  0
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    3.6008   -2.0501    2.7274 H   0  0  0  0  0
    4.7159   -3.6343    3.8785 H   0  0  0  0  0
    6.1860   -3.2636    4.7323 H   0  0  0  0  0
    6.7005   -4.8562    3.0076 H   0  0  0  0  0
    5.9270   -3.8768    1.7452 H   0  0  0  0  0
    8.3257   -2.2185    4.2293 H   0  0  0  0  0
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    5.3353    4.9861    1.6017 H   0  0  0  0  0
    4.7323    7.3194    1.0746 H   0  0  0  0  0
    2.5770    7.8352   -0.0072 H   0  0  0  0  0
    0.6810    6.9956   -0.8224 H   0  0  0  0  0
  1  2  1  0  0  0
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  4  5  1  0  0  0
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  5  6  2  0  0  0
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  7 37  1  0  0  0
  7 38  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL514411

>  <PubChem CID>
25179487

>  <Formula>
C25H33N3O

>  <Molecular Weight>
391.559000

>  <IUPAC Name>
(4aS,10aS)-1-[2-(4-phenylpiperazin-1-yl)ethyl]-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-ol

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC2CC3=C(CC2N(C1)CCN4CCN(CC4)C5=CC=CC=C5)C=CC=C3O

>  <Isomeric SMILES>
C1C[C@H]2CC3=C(C[C@@H]2N(C1)CCN4CCN(CC4)C5=CC=CC=C5)C=CC=C3O

>  <InChI Std. ID>
InChI=1S/C25H33N3O/c29-25-10-4-6-20-19-24-21(18-23(20)25)7-5-11-28(24)17-14-26-12-15-27(16-13-26)22-8-2-1-3-9-22/h1-4,6,8-10,21,24,29H,5,7,11-19H2/t21-,24-/m0/s1

>  <InChI Key>
BDSPUJFGSUKYBJ-URXFXBBRSA-N

