
 CHEMBL3354781

 59 63  0  0  0  0  0  0  0  0999 V2000
    2.7245    0.3308   -2.9015 C   0  0  0  0  0
    3.3569    0.0396   -1.5543 C   0  0  0  0  0
    4.3223    1.0502   -1.2321 O   0  0  0  0  0
    3.8442    2.1861   -0.6473 C   0  0  0  0  0
    2.6726    2.3454   -0.3217 O   0  0  0  0  0
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    5.4546    2.8212    1.1262 C   0  0  0  0  0
    4.5760    3.4162    2.2260 C   0  0  0  0  0
    4.5325    4.9367    2.1095 C   0  0  0  0  0
    4.2176    5.3578    0.7134 C   0  0  0  0  0
    4.3679    4.5905   -0.3874 C   0  0  0  0  0
    3.8686    5.0760   -1.6139 N   0  0  0  0  0
    3.2988    6.3589   -1.7132 C   0  0  0  0  0
    2.9377    6.5287   -3.0397 C   0  0  0  0  0
    3.2766    5.3039   -3.6477 C   0  0  0  0  0
    3.8417    4.4343   -2.8123 N   0  0  0  0  0
    2.3363    7.7246   -3.6159 C   0  0  0  0  0
    2.6538    9.0023   -3.1353 C   0  0  0  0  0
    2.0980   10.1494   -3.7120 C   0  0  0  0  0
    1.2117   10.0462   -4.7908 C   0  0  0  0  0
    0.8917    8.7699   -5.2761 C   0  0  0  0  0
    1.4475    7.6227   -4.6957 C   0  0  0  0  0
    0.6114   11.2744   -5.4288 C   0  0  0  0  0
    0.9397   11.3887   -6.7462 F   0  0  0  0  0
   -0.7498   11.2755   -5.3829 F   0  0  0  0  0
    1.0043   12.4420   -4.8463 F   0  0  0  0  0
    3.1806    7.1803   -0.6225 N   0  0  0  0  0
    3.6005    6.6965    0.5038 C   0  0  0  0  0
    6.1810    2.9629   -1.3111 C   0  0  0  0  0
    7.3915    3.8654   -1.1761 C   0  0  0  0  0
    8.4892    3.4638   -0.3970 C   0  0  0  0  0
    9.6286    4.2652   -0.3003 C   0  0  0  0  0
    9.6903    5.4703   -0.9936 C   0  0  0  0  0
    8.6136    5.8748   -1.7813 C   0  0  0  0  0
    7.4694    5.0767   -1.8721 C   0  0  0  0  0
    2.0333   -0.4676   -3.1855 H   0  0  0  0  0
    3.4938    0.4244   -3.6756 H   0  0  0  0  0
    2.1764    1.2781   -2.8820 H   0  0  0  0  0
    3.8976   -0.9113   -1.6015 H   0  0  0  0  0
    2.6037   -0.0570   -0.7648 H   0  0  0  0  0
    5.4969    1.7320    1.2532 H   0  0  0  0  0
    6.4682    3.1902    1.3090 H   0  0  0  0  0
    4.9722    3.1368    3.2092 H   0  0  0  0  0
    3.5620    3.0030    2.1662 H   0  0  0  0  0
    5.4973    5.3669    2.4045 H   0  0  0  0  0
    3.7788    5.3196    2.8070 H   0  0  0  0  0
    3.1469    5.0132   -4.6827 H   0  0  0  0  0
    3.3466    9.1241   -2.3051 H   0  0  0  0  0
    2.3675   11.1248   -3.3092 H   0  0  0  0  0
    0.2012    8.6621   -6.1125 H   0  0  0  0  0
    1.1657    6.6506   -5.0935 H   0  0  0  0  0
    3.5097    7.3245    1.4064 H   0  0  0  0  0
    5.8426    3.0004   -2.3534 H   0  0  0  0  0
    6.5486    1.9321   -1.2010 H   0  0  0  0  0
    8.4726    2.5146    0.1323 H   0  0  0  0  0
   10.4706    3.9407    0.3042 H   0  0  0  0  0
   10.5830    6.0881   -0.9321 H   0  0  0  0  0
    8.6694    6.8055   -2.3374 H   0  0  0  0  0
    6.6556    5.3988   -2.5169 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
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 10 11  2  0  0  0
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 12 16  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3354781

>  <PubChem CID>
118720409

>  <Formula>
C27H24F3N3O2

>  <Molecular Weight>
479.503000

>  <IUPAC Name>
ethyl (9R)-9-benzyl-3-[4-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrazolo[1,5-a]quinazoline-9-carboxylate

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC(=O)C1(CCCC2=C1N3C(=C(C=N3)C4=CC=C(C=C4)C(F)(F)F)N=C2)CC5=CC=CC=C5

>  <Isomeric SMILES>
CCOC(=O)[C@]1(CCCC2=C1N3C(=C(C=N3)C4=CC=C(C=C4)C(F)(F)F)N=C2)CC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C27H24F3N3O2/c1-2-35-25(34)26(15-18-7-4-3-5-8-18)14-6-9-20-16-31-24-22(17-32-33(24)23(20)26)19-10-12-21(13-11-19)27(28,29)30/h3-5,7-8,10-13,16-17H,2,6,9,14-15H2,1H3/t26-/m1/s1

>  <InChI Key>
BHFTZDZOYKINDA-AREMUKBSSA-N

