
 CHEMBL3121412

 67 70  0  0  0  0  0  0  0  0999 V2000
    5.5004   -3.0780   -1.1917 C   0  0  0  0  0
    4.6680   -1.8498   -1.4469 C   0  0  0  0  0
    5.3767   -0.6629   -1.7294 C   0  0  0  0  0
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    1.6281    2.2931    1.2481 O   0  0  0  0  0
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    5.6779   -3.2021   -0.1193 H   0  0  0  0  0
    6.4792   -2.9954   -1.6793 H   0  0  0  0  0
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    2.8073    1.4766   -2.3064 H   0  0  0  0  0
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    1.5635   -7.6772    2.6535 H   0  0  0  0  0
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   -2.3219   -1.9154    0.4595 H   0  0  0  0  0
    2.4666    2.7010    1.5514 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  4  5  2  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  6  7  2  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  8 16  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
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 37 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3121412

>  <PubChem CID>
76336176

>  <Formula>
C31H30N2O4

>  <Molecular Weight>
494.591000

>  <IUPAC Name>
(E)-but-2-enedioic acid;1-(2-methylphenyl)-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]indole

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=CC=C1N2C=C(C3=CC=CC=C32)CN4CCC(=CC4)C5=CC=CC=C5.C(=CC(=O)O)C(=O)O

>  <Isomeric SMILES>
CC1=CC=CC=C1N2C=C(C3=CC=CC=C32)CN4CCC(=CC4)C5=CC=CC=C5.C(=C/C(=O)O)\C(=O)O

>  <InChI Std. ID>
InChI=1S/C27H26N2.C4H4O4/c1-21-9-5-7-13-26(21)29-20-24(25-12-6-8-14-27(25)29)19-28-17-15-23(16-18-28)22-10-3-2-4-11-22;5-3(6)1-2-4(7)8/h2-15,20H,16-19H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

>  <InChI Key>
AKVBVQIQETWNOS-WLHGVMLRSA-N

