
 CHEMBL60319

 61 65  0  0  0  0  0  0  0  0999 V2000
    6.5376    1.6225    6.0509 C   0  0  0  0  0
    7.2587    1.9117    4.8591 O   0  0  0  0  0
    6.6600    2.7921    3.9926 C   0  0  0  0  0
    7.5087    3.5378    3.1541 C   0  0  0  0  0
    6.9553    4.4618    2.2578 C   0  0  0  0  0
    5.5680    4.6532    2.1881 C   0  0  0  0  0
    4.7349    3.8704    2.9956 C   0  0  0  0  0
    5.2750    2.9445    3.8902 C   0  0  0  0  0
    5.0130    5.7041    1.3416 C   0  0  0  0  0
    5.4184    6.2698    0.1491 C   0  0  0  0  0
    4.5469    7.3626   -0.0847 C   0  0  0  0  0
    3.6259    7.4360    0.8725 N   0  0  0  0  0
    3.9195    6.4411    1.7091 N   0  0  0  0  0
    4.6492    8.2364   -1.1458 N   0  0  0  0  0
    3.9625    9.4049   -1.3517 C   0  0  0  0  0
    4.1891   10.0409   -2.3850 O   0  0  0  0  0
    2.9901    9.8886   -0.2835 C   0  0  0  0  0
    2.2791   11.2448   -0.5006 C   0  0  0  0  0
    3.3119   12.3970   -0.6233 C   0  0  0  0  0
    2.7817   13.5341    0.2343 C   0  0  0  0  0
    2.1536   12.8178    1.4117 C   0  0  0  0  0
    1.4751   11.5744    0.8147 C   0  0  0  0  0
   -0.0398   11.7610    0.6240 C   0  0  0  0  0
   -0.3772   12.5358   -0.6166 C   0  0  0  0  0
   -1.3879   13.5013   -0.6309 C   0  0  0  0  0
   -1.6890   14.1764   -1.8130 C   0  0  0  0  0
   -0.9944   13.8808   -2.9852 C   0  0  0  0  0
    0.0050   12.9082   -2.9799 C   0  0  0  0  0
    0.3218   12.2384   -1.7951 C   0  0  0  0  0
    1.3720   11.1598   -1.7557 C   0  0  0  0  0
    8.8548    3.3200    3.3110 O   0  0  0  0  0
    9.7430    4.0418    2.4699 C   0  0  0  0  0
    5.7080    0.9381    5.8480 H   0  0  0  0  0
    6.1819    2.5366    6.5396 H   0  0  0  0  0
    7.2207    1.1196    6.7420 H   0  0  0  0  0
    7.5936    5.0723    1.6286 H   0  0  0  0  0
    3.6525    3.9624    2.9420 H   0  0  0  0  0
    4.5930    2.3517    4.4897 H   0  0  0  0  0
    6.2660    5.9670   -0.4533 H   0  0  0  0  0
    3.3570    6.3414    2.5470 H   0  0  0  0  0
    5.3327    8.0257   -1.8574 H   0  0  0  0  0
    3.5577    9.9544    0.6529 H   0  0  0  0  0
    2.2082    9.1258   -0.1755 H   0  0  0  0  0
    3.4701   12.7244   -1.6562 H   0  0  0  0  0
    4.2891   12.0880   -0.2308 H   0  0  0  0  0
    2.0358   14.1222   -0.3094 H   0  0  0  0  0
    3.5783   14.2157    0.5477 H   0  0  0  0  0
    2.9446   12.4982    2.1029 H   0  0  0  0  0
    1.4710   13.4622    1.9736 H   0  0  0  0  0
    1.5845   10.7694    1.5550 H   0  0  0  0  0
   -0.4718   12.2378    1.5123 H   0  0  0  0  0
   -0.5154   10.7749    0.5389 H   0  0  0  0  0
   -1.9418   13.7323    0.2750 H   0  0  0  0  0
   -2.4707   14.9314   -1.8217 H   0  0  0  0  0
   -1.2341   14.4046   -3.9063 H   0  0  0  0  0
    0.5354   12.6776   -3.9004 H   0  0  0  0  0
    0.8450   10.1961   -1.7772 H   0  0  0  0  0
    1.9776   11.2011   -2.6679 H   0  0  0  0  0
    9.5888    3.7790    1.4182 H   0  0  0  0  0
   10.7646    3.7573    2.7392 H   0  0  0  0  0
    9.6498    5.1216    2.6265 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 22  1  0  0  0
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 18 19  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
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 20 21  1  0  0  0
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 22 23  1  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 23 52  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 27  2  0  0  0
 26 54  1  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 28 29  2  0  0  0
 28 56  1  0  0  0
 29 30  1  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
 31 32  1  0  0  0
 32 59  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL60319

>  <PubChem CID>
44303643

>  <Formula>
C26H29N3O3

>  <Molecular Weight>
431.536000

>  <IUPAC Name>
2-(1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-3a-yl)-N-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]acetamide

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=C(C=C(C=C1)C2=CC(=NN2)NC(=O)CC34CCCC3CC5=CC=CC=C5C4)OC

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)C2=CC(=NN2)NC(=O)CC34CCCC3CC5=CC=CC=C5C4)OC

>  <InChI Std. ID>
InChI=1S/C26H29N3O3/c1-31-22-10-9-18(13-23(22)32-2)21-14-24(29-28-21)27-25(30)16-26-11-5-8-20(26)12-17-6-3-4-7-19(17)15-26/h3-4,6-7,9-10,13-14,20H,5,8,11-12,15-16H2,1-2H3,(H2,27,28,29,30)

>  <InChI Key>
JRZOLZQPBHYTCP-UHFFFAOYSA-N

