
 CHEMBL319105

 51 54  0  0  0  0  0  0  0  0999 V2000
    0.7347   -0.0147    0.0313 C   0  0  0  0  0
    2.2300   -0.0128   -0.0713 C   0  0  0  0  0
    2.9198    1.2105   -0.1013 C   0  0  0  0  0
    4.3265    1.2246   -0.1706 C   0  0  0  0  0
    5.0040    0.0044   -0.2221 C   0  0  0  0  0
    4.3459   -1.2271   -0.2053 C   0  0  0  0  0
    2.9481   -1.2143   -0.1252 C   0  0  0  0  0
    6.3581    0.2875   -0.2893 N   0  0  0  0  0
    6.5449    1.6389   -0.1916 C   0  0  0  0  0
    5.3069    2.2484   -0.1979 C   0  0  0  0  0
    5.1799    3.7305   -0.2350 C   0  0  0  0  0
    6.5485    4.4177   -0.0006 C   0  0  0  0  0
    7.7053    3.7137   -0.6025 N   0  0  0  0  0
    7.8634    2.3325   -0.0860 C   0  0  0  0  0
    8.3962    2.3480    1.3727 C   0  0  0  0  0
    8.6204    0.9826    1.9788 C   0  0  0  0  0
    7.6230    0.3742    2.7425 C   0  0  0  0  0
    7.8444   -0.9088    3.2560 C   0  0  0  0  0
    9.0525   -1.5960    3.0791 C   0  0  0  0  0
   10.0434   -0.9831    2.2900 C   0  0  0  0  0
    9.8141    0.2898    1.7369 C   0  0  0  0  0
   11.1771   -1.6893    1.9850 O   0  0  0  0  0
   12.3630   -0.9293    1.7786 C   0  0  0  0  0
    9.1506   -2.8349    3.6579 O   0  0  0  0  0
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    6.1204   -2.4163    3.3868 O   0  0  0  0  0
    6.4814   -1.0619    5.0878 O   0  0  0  0  0
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    0.2992    0.5092   -0.8254 H   0  0  0  0  0
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    2.3733    2.1493   -0.0554 H   0  0  0  0  0
    4.8894   -2.1664   -0.2429 H   0  0  0  0  0
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    4.7963    4.0225   -1.2213 H   0  0  0  0  0
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    8.5541    4.2443   -0.4207 H   0  0  0  0  0
    8.5894    1.8193   -0.7286 H   0  0  0  0  0
    7.7194    2.8975    2.0391 H   0  0  0  0  0
    9.3465    2.8986    1.4046 H   0  0  0  0  0
    6.6677    0.8719    2.9035 H   0  0  0  0  0
   10.5494    0.7549    1.0887 H   0  0  0  0  0
   13.2061   -1.6257    1.7699 H   0  0  0  0  0
   12.5227   -0.2144    2.5932 H   0  0  0  0  0
   12.3450   -0.4249    0.8079 H   0  0  0  0  0
   11.0665   -3.5823    3.3040 H   0  0  0  0  0
   10.3056   -4.0785    4.8013 H   0  0  0  0  0
   10.9304   -2.4273    4.6882 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4 10  1  0  0  0
  4  5  2  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
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 16 17  2  0  0  0
 17 18  1  0  0  0
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 18 19  2  0  0  0
 18 26  1  0  0  0
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 19 24  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
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 22 23  1  0  0  0
 23 46  1  0  0  0
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 24 25  1  0  0  0
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 25 50  1  0  0  0
 25 51  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
M  CHG  2  26   1  28  -1
M  END

>  <Chemical Name>
CHEMBL319105

>  <PubChem CID>
10714858

>  <Formula>
C21H23N3O4

>  <Molecular Weight>
381.432000

>  <IUPAC Name>
1-[(3,4-dimethoxy-5-nitrophenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC2=C(C=C1)NC3=C2CCNC3CC4=CC(=C(C(=C4)OC)OC)[N+](=O)[O-]

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)NC3=C2CCNC3CC4=CC(=C(C(=C4)OC)OC)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C21H23N3O4/c1-12-4-5-16-15(8-12)14-6-7-22-17(20(14)23-16)9-13-10-18(24(25)26)21(28-3)19(11-13)27-2/h4-5,8,10-11,17,22-23H,6-7,9H2,1-3H3

>  <InChI Key>
FJQKMGHUJOXHIL-UHFFFAOYSA-N

