
 CHEMBL252941

 46 49  0  0  0  0  0  0  0  0999 V2000
    1.1175    0.8403    0.4259 C   0  0  0  0  0
    2.4987    0.2686    0.0540 C   0  0  0  0  0
    3.5872    1.2305    0.5661 C   0  0  0  0  0
    4.9753    0.6597    0.4710 C   0  0  0  0  0
    5.2033   -0.7062    0.5170 C   0  0  0  0  0
    6.5181   -1.1630    0.4530 C   0  0  0  0  0
    7.5659   -0.2385    0.3717 C   0  0  0  0  0
    7.2710    1.1298    0.3659 C   0  0  0  0  0
    5.9865    1.5614    0.3930 N   0  0  0  0  0
    8.2920    2.0868    0.2919 N   0  0  0  0  0
    7.8719    3.5049    0.2643 C   0  0  0  0  0
    7.3405    3.9881    1.6385 C   0  0  0  0  0
    8.5568    4.5991    2.2631 C   0  0  0  0  0
    8.7290    4.9767    3.5846 C   0  0  0  0  0
    9.9314    5.5852    3.9479 C   0  0  0  0  0
   10.9324    5.8148    2.9914 C   0  0  0  0  0
   10.7444    5.4390    1.6592 C   0  0  0  0  0
    9.5522    4.8266    1.3104 C   0  0  0  0  0
    9.1033    4.3940   -0.0526 C   0  0  0  0  0
    8.9128   -0.7152    0.2974 C   0  0  0  0  0
    9.9994   -1.1240    0.2563 N   0  0  0  0  0
    4.0777   -1.6578    0.6293 C   0  0  0  0  0
    4.3051   -2.8619    0.7056 O   0  0  0  0  0
    2.6712   -1.1039    0.7282 C   0  0  0  0  0
    2.5603    0.1328   -1.4809 C   0  0  0  0  0
    1.0151    0.9606    1.5104 H   0  0  0  0  0
    0.3113    0.1796    0.0878 H   0  0  0  0  0
    0.9601    1.8231   -0.0329 H   0  0  0  0  0
    3.4094    1.4717    1.6226 H   0  0  0  0  0
    3.5443    2.1773    0.0126 H   0  0  0  0  0
    6.7257   -2.2322    0.4707 H   0  0  0  0  0
    9.0106    1.9236    0.9966 H   0  0  0  0  0
    7.1235    3.6376   -0.5270 H   0  0  0  0  0
    6.9403    3.1852    2.2637 H   0  0  0  0  0
    6.5784    4.7629    1.5010 H   0  0  0  0  0
    7.9488    4.8132    4.3213 H   0  0  0  0  0
   10.0913    5.8928    4.9785 H   0  0  0  0  0
   11.8592    6.2988    3.2902 H   0  0  0  0  0
   11.5143    5.6317    0.9188 H   0  0  0  0  0
    9.8887    3.8520   -0.5888 H   0  0  0  0  0
    8.8021    5.2762   -0.6280 H   0  0  0  0  0
    1.9880   -1.8312    0.2731 H   0  0  0  0  0
    2.4290   -1.0434    1.7968 H   0  0  0  0  0
    3.5115   -0.2850   -1.8254 H   0  0  0  0  0
    2.4349    1.1077   -1.9657 H   0  0  0  0  0
    1.7632   -0.5238   -1.8481 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 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5 22  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 20  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
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 11 12  1  0  0  0
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 12 35  1  0  0  0
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 14 15  1  0  0  0
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 17 39  1  0  0  0
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 19 40  1  0  0  0
 19 41  1  0  0  0
 20 21  3  0  0  0
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 22 23  2  0  0  0
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 25 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL252941

>  <PubChem CID>
24777694

>  <Formula>
C21H21N3O

>  <Molecular Weight>
331.419000

>  <IUPAC Name>
2-(2,3-dihydro-1H-inden-2-ylamino)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1(CC2=C(C=C(C(=N2)NC3CC4=CC=CC=C4C3)C#N)C(=O)C1)C

>  <Isomeric SMILES>
CC1(CC2=C(C=C(C(=N2)NC3CC4=CC=CC=C4C3)C#N)C(=O)C1)C

>  <InChI Std. ID>
InChI=1S/C21H21N3O/c1-21(2)10-18-17(19(25)11-21)9-15(12-22)20(24-18)23-16-7-13-5-3-4-6-14(13)8-16/h3-6,9,16H,7-8,10-11H2,1-2H3,(H,23,24)

>  <InChI Key>
DBPDEKJWCOJTEQ-UHFFFAOYSA-N

