
 CHEMBL3733128

 67 71  0  0  0  0  0  0  0  0999 V2000
    2.5699    2.9580    2.7725 C   0  0  0  0  0
    1.0984    3.2327    2.8931 C   0  0  0  0  0
    0.4233    4.3872    2.4385 C   0  0  0  0  0
   -0.9818    4.4469    2.6360 C   0  0  0  0  0
   -1.6955    3.4309    3.2714 C   0  0  0  0  0
   -1.0196    2.3049    3.6915 C   0  0  0  0  0
    0.3502    2.1954    3.5007 C   0  0  0  0  0
   -1.6881    1.3074    4.2839 F   0  0  0  0  0
    0.9516    5.4881    1.7004 N   0  0  0  0  0
    2.2857    5.8647    1.5125 C   0  0  0  0  0
    2.8529    6.9536    2.0937 C   0  0  0  0  0
    4.2591    7.2357    1.7025 C   0  0  0  0  0
    5.0289    6.4864    0.9728 N   0  0  0  0  0
    4.4380    5.3857    0.4216 C   0  0  0  0  0
    4.9219    4.3170   -0.3025 C   0  0  0  0  0
    3.7989    3.6107   -0.7320 C   0  0  0  0  0
    2.6675    4.1078   -0.2380 N   0  0  0  0  0
    3.0657    5.1259    0.5833 N   0  0  0  0  0
    6.5433    3.8869   -0.5810 S   0  0  0  0  0
    7.0860    4.8834   -1.4747 O   0  0  0  0  0
    7.0796    3.6737    0.7494 O   0  0  0  0  0
    6.6444    2.3914   -1.3006 N   0  0  0  0  0
    6.2408    2.1130   -2.6108 C   0  0  0  0  0
    5.5898    2.8979   -3.2913 O   0  0  0  0  0
    6.5907    0.7171   -3.1244 C   0  0  0  0  0
    6.6813    0.6459   -4.5368 O   0  0  0  0  0
    2.0259    7.8507    2.9503 C   0  0  0  0  0
    0.8326    7.9854    2.6555 O   0  0  0  0  0
    2.5857    8.5245    4.0353 N   0  0  0  0  0
    3.7549    8.0476    4.7802 C   0  0  0  0  0
    4.4876    9.1925    5.4729 C   0  0  0  0  0
    3.5792   10.0640    6.3534 C   0  0  0  0  0
    2.2972   10.4554    5.6086 C   0  0  0  0  0
    1.6419    9.3253    4.8236 C   0  0  0  0  0
    3.3641    9.4906    7.7478 C   0  0  0  0  0
    2.6235    8.3281    8.0002 C   0  0  0  0  0
    2.4999    7.8185    9.2962 C   0  0  0  0  0
    3.1043    8.4697   10.3665 C   0  0  0  0  0
    3.8297    9.6346   10.1419 C   0  0  0  0  0
    3.9596   10.1386    8.8454 C   0  0  0  0  0
    2.7947    2.5133    1.8010 H   0  0  0  0  0
    2.8968    2.2350    3.5298 H   0  0  0  0  0
    3.1726    3.8485    2.9530 H   0  0  0  0  0
   -1.5401    5.3127    2.2810 H   0  0  0  0  0
   -2.7666    3.5103    3.4203 H   0  0  0  0  0
    0.8368    1.2811    3.8324 H   0  0  0  0  0
    0.3926    6.3205    1.9392 H   0  0  0  0  0
    4.6802    8.1819    2.0810 H   0  0  0  0  0
    3.7332    2.7382   -1.3665 H   0  0  0  0  0
    7.2274    1.7475   -0.7729 H   0  0  0  0  0
    5.8062    0.0297   -2.7914 H   0  0  0  0  0
    7.5449    0.3907   -2.7018 H   0  0  0  0  0
    5.9968    1.2448   -4.8962 H   0  0  0  0  0
    4.4568    7.5198    4.1366 H   0  0  0  0  0
    3.4069    7.2976    5.4959 H   0  0  0  0  0
    5.3327    8.8015    6.0515 H   0  0  0  0  0
    4.9154    9.8367    4.6918 H   0  0  0  0  0
    4.1233   11.0090    6.5015 H   0  0  0  0  0
    1.5660   10.9064    6.2908 H   0  0  0  0  0
    2.5629   11.2386    4.8846 H   0  0  0  0  0
    1.1006    8.6420    5.4860 H   0  0  0  0  0
    0.8880    9.7690    4.1620 H   0  0  0  0  0
    2.1310    7.7830    7.2035 H   0  0  0  0  0
    1.9312    6.9077    9.4674 H   0  0  0  0  0
    3.0091    8.0703   11.3724 H   0  0  0  0  0
    4.3000   10.1508   10.9748 H   0  0  0  0  0
    4.5393   11.0486    8.7015 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  9  1  0  0  0
  4  5  2  0  0  0
  4 44  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 46  1  0  0  0
  9 10  1  0  0  0
  9 47  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
 12 13  2  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 17  2  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 19 22  1  0  0  0
 19 21  2  0  0  0
 19 20  2  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 25 52  1  0  0  0
 26 53  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 34  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
 31 32  1  0  0  0
 31 56  1  0  0  0
 31 57  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 32 58  1  0  0  0
 33 34  1  0  0  0
 33 59  1  0  0  0
 33 60  1  0  0  0
 34 61  1  0  0  0
 34 62  1  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 63  1  0  0  0
 37 38  2  0  0  0
 37 64  1  0  0  0
 38 39  1  0  0  0
 38 65  1  0  0  0
 39 40  2  0  0  0
 39 66  1  0  0  0
 40 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3733128

>  <PubChem CID>
90312559

>  <Formula>
C27H27FN6O5S

>  <Molecular Weight>
566.608000

>  <IUPAC Name>
N-[7-(4-fluoro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-2-hydroxyacetamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C27H27FN6O5S/c1-17-13-20(28)7-8-22(17)31-25-21(27(37)33-11-9-19(10-12-33)18-5-3-2-4-6-18)14-29-26-23(15-30-34(25)26)40(38,39)32-24(36)16-35/h2-8,13-15,19,31,35H,9-12,16H2,1H3,(H,32,36)

>  <InChI Key>
SJMZDPCVHPJXEG-UHFFFAOYSA-N

