
 CHEMBL1689044

 76 80  0  0  0  0  0  0  0  0999 V2000
    4.8451    4.8469   -5.0149 C   0  0  0  0  0
    5.8059    4.2111   -4.0107 C   0  0  0  0  0
    5.2581    2.9842   -3.2100 C   0  0  0  0  0
    3.9715    3.4011   -2.4176 C   0  0  0  0  0
    3.4300    2.3416   -1.4608 C   0  0  0  0  0
    4.9988    1.8256   -4.2165 C   0  0  0  0  0
    6.0626    1.0546   -4.7314 C   0  0  0  0  0
    5.8349   -0.0414   -5.5731 C   0  0  0  0  0
    4.5374   -0.3897   -5.9515 C   0  0  0  0  0
    3.4818    0.4195   -5.5347 C   0  0  0  0  0
    3.7107    1.5073   -4.6856 C   0  0  0  0  0
    4.2818   -1.5742   -6.8334 C   0  0  0  0  0
    6.3175    2.5521   -2.2604 N   0  0  0  0  0
    6.7781    3.2702   -1.1686 C   0  0  0  0  0
    6.2321    4.2732   -0.7284 O   0  0  0  0  0
    8.0028    2.7507   -0.5892 C   0  0  0  0  0
    9.1491    2.4287   -1.2916 C   0  0  0  0  0
    9.4428    2.3984   -2.6131 N   0  0  0  0  0
   10.7732    2.0540   -3.0959 C   0  0  0  0  0
   11.8506    2.4941   -2.0907 C   0  0  0  0  0
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   10.1129    2.2075   -0.3467 N   0  0  0  0  0
    9.6390    2.1803    0.9051 N   0  0  0  0  0
    8.3525    2.5661    0.7903 C   0  0  0  0  0
    7.5464    2.7310    2.0070 C   0  0  0  0  0
    6.1703    2.4759    2.0270 C   0  0  0  0  0
    5.4362    2.6214    3.2091 C   0  0  0  0  0
    6.0702    3.0141    4.3867 C   0  0  0  0  0
    7.4394    3.2592    4.3872 C   0  0  0  0  0
    8.1713    3.1154    3.2054 C   0  0  0  0  0
   12.1165    0.7630   -0.2292 C   0  0  0  0  0
   12.2777    3.1993    0.2700 C   0  0  0  0  0
   10.8711    0.6096   -3.5533 C   0  0  0  0  0
   11.7318    0.2898   -4.6183 C   0  0  0  0  0
   11.8675   -1.0264   -5.0647 C   0  0  0  0  0
   11.1544   -2.0489   -4.4465 C   0  0  0  0  0
   10.2976   -1.7544   -3.3894 C   0  0  0  0  0
   10.1501   -0.4346   -2.9527 C   0  0  0  0  0
    5.3422    5.6791   -5.5252 H   0  0  0  0  0
    3.9566    5.2549   -4.5241 H   0  0  0  0  0
    4.5268    4.1369   -5.7829 H   0  0  0  0  0
    6.1109    5.0003   -3.3113 H   0  0  0  0  0
    6.7198    3.9269   -4.5479 H   0  0  0  0  0
    3.1639    3.6937   -3.0983 H   0  0  0  0  0
    4.1672    4.3094   -1.8363 H   0  0  0  0  0
    3.1097    1.4380   -1.9861 H   0  0  0  0  0
    2.5607    2.7373   -0.9269 H   0  0  0  0  0
    4.1717    2.0520   -0.7137 H   0  0  0  0  0
    7.0948    1.2842   -4.4817 H   0  0  0  0  0
    6.6830   -0.6286   -5.9198 H   0  0  0  0  0
    2.4641    0.2031   -5.8538 H   0  0  0  0  0
    2.8403    2.0922   -4.3982 H   0  0  0  0  0
    3.3146   -2.0316   -6.5943 H   0  0  0  0  0
    5.0458   -2.3445   -6.6837 H   0  0  0  0  0
    4.2809   -1.2722   -7.8839 H   0  0  0  0  0
    6.8152    1.6944   -2.4480 H   0  0  0  0  0
    8.7732    2.6865   -3.3233 H   0  0  0  0  0
   10.9223    2.6661   -3.9991 H   0  0  0  0  0
   11.9085    3.5903   -2.1729 H   0  0  0  0  0
   12.8409    2.1257   -2.3869 H   0  0  0  0  0
    5.6491    2.1513    1.1323 H   0  0  0  0  0
    4.3672    2.4239    3.2106 H   0  0  0  0  0
    5.4989    3.1260    5.3044 H   0  0  0  0  0
    7.9449    3.5581    5.3013 H   0  0  0  0  0
    9.2439    3.3024    3.2224 H   0  0  0  0  0
   11.6010   -0.0506   -0.7414 H   0  0  0  0  0
   12.0122    0.5718    0.8454 H   0  0  0  0  0
   13.1835    0.6926   -0.4704 H   0  0  0  0  0
   11.8568    4.2008    0.1112 H   0  0  0  0  0
   13.3470    3.2417    0.0394 H   0  0  0  0  0
   12.1790    2.9770    1.3398 H   0  0  0  0  0
   12.3040    1.0704   -5.1165 H   0  0  0  0  0
   12.5323   -1.2536   -5.8946 H   0  0  0  0  0
   11.2663   -3.0754   -4.7860 H   0  0  0  0  0
    9.7459   -2.5513   -2.8977 H   0  0  0  0  0
    9.4772   -0.2395   -2.1211 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
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  1 41  1  0  0  0
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  3 13  1  0  0  0
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  3  4  1  0  0  0
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  5 48  1  0  0  0
  6  7  2  0  0  0
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  7 49  1  0  0  0
  8  9  2  0  0  0
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  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1689044

>  <PubChem CID>
136188844

>  <Formula>
C33H38N4O

>  <Molecular Weight>
506.694000

>  <IUPAC Name>
7,7-dimethyl-N-[3-(4-methylphenyl)pentan-3-yl]-2,5-diphenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

>  <XlogP>
7.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC(CC)(C1=CC=C(C=C1)C)NC(=O)C2=C3NC(CC(N3N=C2C4=CC=CC=C4)(C)C)C5=CC=CC=C5

>  <Isomeric SMILES>
CCC(CC)(C1=CC=C(C=C1)C)NC(=O)C2=C3NC(CC(N3N=C2C4=CC=CC=C4)(C)C)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C33H38N4O/c1-6-33(7-2,26-20-18-23(3)19-21-26)35-31(38)28-29(25-16-12-9-13-17-25)36-37-30(28)34-27(22-32(37,4)5)24-14-10-8-11-15-24/h8-21,27,34H,6-7,22H2,1-5H3,(H,35,38)

>  <InChI Key>
ABVXVJZOQZBIDC-UHFFFAOYSA-N

