
 CHEMBL2112975

 66 70  0  0  0  0  0  0  0  0999 V2000
    5.4175    8.1060    8.9339 C   0  0  0  0  0
    4.4201    7.0670    8.4601 C   0  0  0  0  0
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    7.5028    1.0536    5.1337 C   0  0  0  0  0
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    1.2687    8.5151    1.1736 N   0  0  0  0  0
    0.9792    7.0880    1.4395 C   0  0  0  0  0
    1.5513    6.5563    2.7771 C   0  0  0  0  0
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   -3.7112    8.3869    0.6160 C   0  0  0  0  0
    5.0779    8.5685    9.8655 H   0  0  0  0  0
    5.5495    8.8869    8.1785 H   0  0  0  0  0
    6.4011    7.6583    9.1066 H   0  0  0  0  0
    3.4405    7.5370    8.3230 H   0  0  0  0  0
    4.2886    6.2669    9.1975 H   0  0  0  0  0
    4.1787    5.1186    4.7298 H   0  0  0  0  0
    5.0446    6.6497    4.9522 H   0  0  0  0  0
    6.9239    5.8951    3.5422 H   0  0  0  0  0
    5.6674    6.7380    1.8012 H   0  0  0  0  0
    7.0917    1.4734    3.0691 H   0  0  0  0  0
    7.8960    0.0597    4.9353 H   0  0  0  0  0
    7.8381    0.9396    7.2548 H   0  0  0  0  0
    6.9553    3.1316    7.7359 H   0  0  0  0  0
    3.3884    4.7802    2.3110 H   0  0  0  0  0
    3.4740    5.9374    1.0153 H   0  0  0  0  0
    4.4066    8.3394    2.6597 H   0  0  0  0  0
    2.9503    8.7593    3.5048 H   0  0  0  0  0
    2.9330    9.8264    1.3001 H   0  0  0  0  0
    3.2368    8.3083    0.4980 H   0  0  0  0  0
   -0.0954    6.8802    1.3988 H   0  0  0  0  0
    1.3928    6.5045    0.6077 H   0  0  0  0  0
    1.0482    7.0562    3.6147 H   0  0  0  0  0
    1.2973    5.4946    2.8863 H   0  0  0  0  0
    0.7622   10.4543    1.8355 H   0  0  0  0  0
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   -6.3564    7.7812    3.3769 H   0  0  0  0  0
   -7.0004    7.5995    0.9873 H   0  0  0  0  0
   -5.3008    7.9756   -0.7808 H   0  0  0  0  0
   -2.9841    8.5146   -0.1818 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
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  1 37  1  0  0  0
  2  3  1  0  0  0
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  3  4  1  0  0  0
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  4  5  2  0  0  0
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  7  8  1  0  0  0
  7 40  1  0  0  0
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  8  9  1  0  0  0
  8 12  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
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  9 43  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2112975

>  <PubChem CID>
11385652

>  <Formula>
C27H32N4O3

>  <Molecular Weight>
460.578000

>  <IUPAC Name>
ethyl (3R,3aR)-3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-[1,2]oxazolo[4,3-c]quinoline-5-carboxylate

>  <XlogP>
3.800

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC(=O)N1CC2C(ON=C2C3=CC=CC=C31)CN4CCN(CC4)CC=CC5=CC=CC=C5

>  <Isomeric SMILES>
CCOC(=O)N1C[C@H]2[C@@H](ON=C2C3=CC=CC=C31)CN4CCN(CC4)C/C=C/C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C27H32N4O3/c1-2-33-27(32)31-19-23-25(34-28-26(23)22-12-6-7-13-24(22)31)20-30-17-15-29(16-18-30)14-8-11-21-9-4-3-5-10-21/h3-13,23,25H,2,14-20H2,1H3/b11-8+/t23-,25-/m0/s1

>  <InChI Key>
CHKGJSUYXRACOM-BSNUYDGMSA-N

