
 CHEMBL3728415

 70 74  0  0  0  0  0  0  0  0999 V2000
    7.3168   -1.0571   -2.6829 C   0  0  0  0  0
    7.3275    0.2486   -1.9460 C   0  0  0  0  0
    6.1671    0.7462   -1.3326 C   0  0  0  0  0
    6.1703    1.9551   -0.5998 C   0  0  0  0  0
    7.3782    2.6766   -0.5157 C   0  0  0  0  0
    8.5189    2.2031   -1.1922 C   0  0  0  0  0
    8.4970    1.0030   -1.8942 C   0  0  0  0  0
    7.5580    3.9203    0.3011 C   0  0  0  0  0
    4.9405    2.3656    0.0314 N   0  0  0  0  0
    4.1688    3.4196   -0.5134 C   0  0  0  0  0
    3.1805    3.2859   -1.4289 C   0  0  0  0  0
    2.5848    4.5513   -1.9608 C   0  0  0  0  0
    2.8337    5.7611   -1.5668 N   0  0  0  0  0
    3.7360    5.8630   -0.5498 C   0  0  0  0  0
    4.3134    6.9403    0.0804 C   0  0  0  0  0
    5.0278    6.4167    1.1553 C   0  0  0  0  0
    4.9810    5.0855    1.1869 N   0  0  0  0  0
    4.3446    4.7291    0.0291 N   0  0  0  0  0
    4.1863    8.5972   -0.2759 S   0  0  0  0  0
    3.2563    9.0762    0.7256 O   0  0  0  0  0
    5.5521    9.0721   -0.3086 O   0  0  0  0  0
    3.4678    8.8680   -1.7302 N   0  0  0  0  0
    3.8763    8.2979   -2.9228 C   0  0  0  0  0
    4.9147    7.6742   -3.0725 O   0  0  0  0  0
    2.9468    8.5123   -3.8880 O   0  0  0  0  0
    3.2324    7.8831   -5.1371 C   0  0  0  0  0
    2.6534    2.0367   -2.0333 C   0  0  0  0  0
    2.7719    1.8929   -3.2499 O   0  0  0  0  0
    1.8595    1.1975   -1.2485 N   0  0  0  0  0
    0.8044    0.4716   -1.9616 C   0  0  0  0  0
    0.3569   -0.8276   -1.2927 C   0  0  0  0  0
    0.2917   -0.8093    0.2439 C   0  0  0  0  0
    1.4693   -0.0230    0.8352 C   0  0  0  0  0
    1.6213    1.3489    0.1888 C   0  0  0  0  0
   -1.0212   -0.3764    0.8826 C   0  0  0  0  0
   -1.4337   -1.0302    2.0597 C   0  0  0  0  0
   -2.5904   -0.6421    2.7377 C   0  0  0  0  0
   -3.3549    0.4140    2.2551 C   0  0  0  0  0
   -2.9652    1.0725    1.0917 C   0  0  0  0  0
   -1.8100    0.6782    0.4078 C   0  0  0  0  0
    7.1836   -0.8849   -3.7548 H   0  0  0  0  0
    6.5122   -1.7062   -2.3236 H   0  0  0  0  0
    8.2587   -1.5940   -2.5227 H   0  0  0  0  0
    5.2516    0.1647   -1.4177 H   0  0  0  0  0
    9.4513    2.7635   -1.1464 H   0  0  0  0  0
    9.4049    0.6561   -2.3821 H   0  0  0  0  0
    8.6176    4.1240    0.4948 H   0  0  0  0  0
    7.0988    3.7984    1.2850 H   0  0  0  0  0
    7.1602    4.7836   -0.2367 H   0  0  0  0  0
    4.3786    1.5150    0.0451 H   0  0  0  0  0
    1.8560    4.4201   -2.7807 H   0  0  0  0  0
    5.5772    6.9448    1.9254 H   0  0  0  0  0
    2.5239    9.2279   -1.6812 H   0  0  0  0  0
    2.5638    8.3118   -5.8895 H   0  0  0  0  0
    3.0286    6.8109   -5.0630 H   0  0  0  0  0
    4.2639    8.0623   -5.4549 H   0  0  0  0  0
    1.1165    0.2482   -2.9885 H   0  0  0  0  0
   -0.0398    1.1643   -2.0537 H   0  0  0  0  0
   -0.5963   -1.1580   -1.7242 H   0  0  0  0  0
    1.0949   -1.5919   -1.5739 H   0  0  0  0  0
    0.4248   -1.8604    0.5413 H   0  0  0  0  0
    1.3700    0.0835    1.9216 H   0  0  0  0  0
    2.3904   -0.5957    0.6584 H   0  0  0  0  0
    0.7333    1.9742    0.3241 H   0  0  0  0  0
    2.4404    1.8695    0.6799 H   0  0  0  0  0
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   -2.8876   -1.1601    3.6459 H   0  0  0  0  0
   -4.2507    0.7253    2.7859 H   0  0  0  0  0
   -3.5599    1.9027    0.7183 H   0  0  0  0  0
   -1.5414    1.2289   -0.4861 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 44  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 45  1  0  0  0
  7 46  1  0  0  0
  8 47  1  0  0  0
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  8 49  1  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
 10 11  2  0  0  0
 10 18  1  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
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 17 18  1  0  0  0
 19 22  1  0  0  0
 19 21  2  0  0  0
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 22 23  1  0  0  0
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 23 25  1  0  0  0
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 29 34  1  0  0  0
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 31 32  1  0  0  0
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 33 34  1  0  0  0
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 33 63  1  0  0  0
 34 64  1  0  0  0
 34 65  1  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 66  1  0  0  0
 37 38  2  0  0  0
 37 67  1  0  0  0
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 38 68  1  0  0  0
 39 40  2  0  0  0
 39 69  1  0  0  0
 40 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3728415

>  <PubChem CID>
90312689

>  <Formula>
C28H30N6O5S

>  <Molecular Weight>
562.645000

>  <IUPAC Name>
methyl N-[7-(2,5-dimethylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcarbamate

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC(=C(C=C1)C)NC2=C(C=NC3=C(C=NN32)S(=O)(=O)NC(=O)OC)C(=O)N4CCC(CC4)C5=CC=CC=C5

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)C)NC2=C(C=NC3=C(C=NN32)S(=O)(=O)NC(=O)OC)C(=O)N4CCC(CC4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C28H30N6O5S/c1-18-9-10-19(2)23(15-18)31-25-22(27(35)33-13-11-21(12-14-33)20-7-5-4-6-8-20)16-29-26-24(17-30-34(25)26)40(37,38)32-28(36)39-3/h4-10,15-17,21,31H,11-14H2,1-3H3,(H,32,36)

>  <InChI Key>
REQTUSRCPUGPOF-UHFFFAOYSA-N

