
 CHEMBL336056

 49 53  0  0  0  0  0  0  0  0999 V2000
    5.4763    1.5612    1.6015 C   0  0  0  0  0
    4.5968    0.5392    0.9452 C   0  0  0  0  0
    3.3112    0.8889    0.7188 N   0  0  0  0  0
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    0.2651   -0.4690   -0.7432 C   0  0  0  0  0
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    4.2700   -1.6132   -0.0519 C   0  0  0  0  0
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    4.8442   -2.9018   -0.4691 C   0  0  0  0  0
    4.8870   -3.9685    0.3461 C   0  0  0  0  0
    5.4324   -5.2872   -0.0259 C   0  0  0  0  0
    6.3715   -5.4561   -1.0462 C   0  0  0  0  0
    6.8757   -6.7265   -1.3557 C   0  0  0  0  0
    6.4928   -7.8742   -0.6372 C   0  0  0  0  0
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    8.5086  -11.6004   -1.5355 C   0  0  0  0  0
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    4.9576  -10.5458   -0.9749 C   0  0  0  0  0
    4.3467  -11.6073   -0.4108 N   0  0  0  0  0
    3.0638  -11.2669   -0.5898 N   0  0  0  0  0
    2.8456  -10.1069   -1.2149 N   0  0  0  0  0
    4.0577   -9.6368   -1.4791 N   0  0  0  0  0
    5.9003    1.1607    2.5274 H   0  0  0  0  0
    4.9072    2.4630    1.8504 H   0  0  0  0  0
    6.2892    1.8484    0.9271 H   0  0  0  0  0
    0.8536    1.3712    0.2001 H   0  0  0  0  0
   -0.7569   -0.1409   -0.9085 H   0  0  0  0  0
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    6.7394   -4.6077   -1.6165 H   0  0  0  0  0
    7.5918   -6.8056   -2.1719 H   0  0  0  0  0
    5.2499   -8.5323    1.0124 H   0  0  0  0  0
    4.3144   -6.3361    1.5019 H   0  0  0  0  0
    9.1053   -8.3267   -0.9684 H   0  0  0  0  0
   10.2878  -10.3965   -1.5096 H   0  0  0  0  0
    9.0334  -12.5236   -1.7663 H   0  0  0  0  0
    6.5918  -12.5461   -1.4888 H   0  0  0  0  0
    2.2988  -11.8564   -0.2735 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2 11  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
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  7  8  1  0  0  0
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  8  9  2  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
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 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 48  1  0  0  0
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 26 27  2  0  0  0
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 28 49  1  0  0  0
 29 30  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL336056

>  <PubChem CID>
10455118

>  <Formula>
C25H19N5

>  <Molecular Weight>
389.462000

>  <IUPAC Name>
2-methyl-4-[(E)-2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethenyl]quinoline

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=NC2=CC=CC=C2C(=C1)C=CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <Isomeric SMILES>
CC1=NC2=CC=CC=C2C(=C1)/C=C/C3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <InChI Std. ID>
InChI=1S/C25H19N5/c1-17-16-20(22-7-4-5-9-24(22)26-17)15-12-18-10-13-19(14-11-18)21-6-2-3-8-23(21)25-27-29-30-28-25/h2-16H,1H3,(H,27,28,29,30)/b15-12+

>  <InChI Key>
UVEACIMNWJCOEQ-NTCAYCPXSA-N

