
 CHEMBL446356

 51 54  0  0  0  0  0  0  0  0999 V2000
    0.9450   -0.1512    0.0059 C   0  0  0  0  0
    2.3904   -0.1616    0.0257 N   0  0  0  0  0
    3.1712    0.9604    0.0592 C   0  0  0  0  0
    4.4973    0.5850    0.0536 C   0  0  0  0  0
    5.6278    1.5647    0.1178 C   0  0  0  0  0
    5.1677    2.9333   -0.2444 N   0  0  0  0  0
    3.9102    3.2842    0.4645 C   0  0  0  0  0
    2.7190    2.3770    0.0671 C   0  0  0  0  0
    6.2421    3.8901    0.0563 C   0  0  0  0  0
    5.9432    5.2734   -0.4515 C   0  0  0  0  0
    5.9739    6.3810    0.3089 C   0  0  0  0  0
    5.6373    7.7579   -0.1977 C   0  0  0  0  0
    4.5079    8.4362    0.5913 C   0  0  0  0  0
    3.1482    7.8180    0.3667 C   0  0  0  0  0
    2.3759    8.1824   -0.7443 C   0  0  0  0  0
    1.1264    7.5982   -0.9603 C   0  0  0  0  0
    0.6391    6.6413   -0.0720 C   0  0  0  0  0
    1.3982    6.2718    1.0362 C   0  0  0  0  0
    2.6459    6.8585    1.2558 C   0  0  0  0  0
    4.5274   -0.8382    0.0358 C   0  0  0  0  0
    5.5672   -1.7911    0.0377 C   0  0  0  0  0
    5.2580   -3.1546    0.0284 C   0  0  0  0  0
    3.9335   -3.5779    0.0202 C   0  0  0  0  0
    2.8829   -2.6551    0.0190 C   0  0  0  0  0
    3.1977   -1.2851    0.0255 C   0  0  0  0  0
    0.5570   -1.1508   -0.1951 H   0  0  0  0  0
    0.6121    0.5276   -0.7838 H   0  0  0  0  0
    0.5940    0.1951    0.9815 H   0  0  0  0  0
    6.0395    1.5479    1.1355 H   0  0  0  0  0
    6.4172    1.2547   -0.5769 H   0  0  0  0  0
    4.0651    3.2334    1.5511 H   0  0  0  0  0
    3.6111    4.3090    0.2276 H   0  0  0  0  0
    1.8935    2.5276    0.7708 H   0  0  0  0  0
    2.3674    2.6487   -0.9354 H   0  0  0  0  0
    7.1624    3.5654   -0.4462 H   0  0  0  0  0
    6.4564    3.9089    1.1331 H   0  0  0  0  0
    5.6706    5.3436   -1.5024 H   0  0  0  0  0
    6.2474    6.3036    1.3589 H   0  0  0  0  0
    5.3881    7.7312   -1.2655 H   0  0  0  0  0
    6.5411    8.3724   -0.1015 H   0  0  0  0  0
    4.4590    9.4940    0.3009 H   0  0  0  0  0
    4.7404    8.4383    1.6643 H   0  0  0  0  0
    2.7438    8.9244   -1.4492 H   0  0  0  0  0
    0.5344    7.8887   -1.8241 H   0  0  0  0  0
   -0.3311    6.1836   -0.2449 H   0  0  0  0  0
    1.0224    5.5222    1.7272 H   0  0  0  0  0
    3.2324    6.5510    2.1182 H   0  0  0  0  0
    6.6045   -1.4707    0.0443 H   0  0  0  0  0
    6.0607   -3.8873    0.0278 H   0  0  0  0  0
    3.7093   -4.6419    0.0138 H   0  0  0  0  0
    1.8558   -3.0034    0.0139 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 25  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4 20  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
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 11 12  1  0  0  0
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 12 13  1  0  0  0
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 13 14  1  0  0  0
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 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
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 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
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 24 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL446356

>  <PubChem CID>
44351100

>  <Formula>
C23H26N2

>  <Molecular Weight>
330.475000

>  <IUPAC Name>
5-methyl-2-[(E)-5-phenylpent-2-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CN1C2=C(CN(CC2)CC=CCCC3=CC=CC=C3)C4=CC=CC=C41

>  <Isomeric SMILES>
CN1C2=C(CN(CC2)C/C=C/CCC3=CC=CC=C3)C4=CC=CC=C41

>  <InChI Std. ID>
InChI=1S/C23H26N2/c1-24-22-14-8-7-13-20(22)21-18-25(17-15-23(21)24)16-9-3-6-12-19-10-4-2-5-11-19/h2-5,7-11,13-14H,6,12,15-18H2,1H3/b9-3+

>  <InChI Key>
TZMGYAZWNMOAIK-YCRREMRBSA-N

