
 CHEMBL3731840

 62 66  0  0  0  0  0  0  0  0999 V2000
    0.9442    0.1912   -0.0619 C   0  0  0  0  0
    2.3575    0.1908    0.0819 O   0  0  0  0  0
    2.8401    1.5596    0.0423 N   0  0  0  0  0
    4.5467    1.4125   -0.0852 S   0  0  0  0  0
    5.0118    1.0617    1.2376 O   0  0  0  0  0
    4.8710    0.6604   -1.2771 O   0  0  0  0  0
    5.2079    2.9569   -0.3678 C   0  0  0  0  0
    6.5244    3.3230   -0.2373 C   0  0  0  0  0
    7.6196    2.5843    0.0852 N   0  0  0  0  0
    8.7201    3.2438    0.2144 C   0  0  0  0  0
    8.8883    4.7150    0.0909 C   0  0  0  0  0
    7.8167    5.4406   -0.3183 C   0  0  0  0  0
    6.5908    4.7095   -0.5035 N   0  0  0  0  0
    5.3618    5.1463   -0.9250 N   0  0  0  0  0
    4.5463    4.0966   -0.8087 C   0  0  0  0  0
    7.9437    6.8104   -0.5940 N   0  0  0  0  0
    7.0410    7.8713   -0.8310 C   0  0  0  0  0
    7.4423    8.9360   -1.6739 C   0  0  0  0  0
    6.5783    9.9848   -2.0022 C   0  0  0  0  0
    5.2842    9.9953   -1.4906 C   0  0  0  0  0
    4.8812    8.9760   -0.6316 C   0  0  0  0  0
    5.7544    7.9366   -0.2888 C   0  0  0  0  0
    3.2863    8.9990    0.0183 Cl  0  0  0  0  0
    9.0498    8.9821   -2.3212 Cl  0  0  0  0  0
   10.2563    5.2095    0.3757 C   0  0  0  0  0
   11.1606    4.8862   -0.3932 O   0  0  0  0  0
   10.4880    5.7844    1.6222 N   0  0  0  0  0
   11.6841    5.3122    2.3186 C   0  0  0  0  0
   12.2265    6.2665    3.3787 C   0  0  0  0  0
   11.1741    7.0249    4.2036 C   0  0  0  0  0
   10.0044    7.4803    3.3229 C   0  0  0  0  0
    9.4437    6.3460    2.4754 C   0  0  0  0  0
   10.6619    6.3589    5.4746 C   0  0  0  0  0
   10.3479    4.9958    5.5701 C   0  0  0  0  0
    9.7951    4.4721    6.7423 C   0  0  0  0  0
    9.5605    5.3044    7.8292 C   0  0  0  0  0
    9.8723    6.6536    7.7692 C   0  0  0  0  0
   10.4175    7.1778    6.5967 C   0  0  0  0  0
    9.0190    4.8002    8.9454 F   0  0  0  0  0
    0.5914   -0.8394    0.0340 H   0  0  0  0  0
    0.6624    0.5720   -1.0472 H   0  0  0  0  0
    0.4816    0.7920    0.7270 H   0  0  0  0  0
    2.6465    2.0022    0.9453 H   0  0  0  0  0
    9.6402    2.6795    0.4466 H   0  0  0  0  0
    3.5003    4.2228   -1.0598 H   0  0  0  0  0
    8.8987    7.0906   -0.8324 H   0  0  0  0  0
    6.9065   10.7870   -2.6579 H   0  0  0  0  0
    4.6015   10.7982   -1.7575 H   0  0  0  0  0
    5.4126    7.1835    0.4136 H   0  0  0  0  0
   12.4795    5.0872    1.5983 H   0  0  0  0  0
   11.4191    4.3502    2.7722 H   0  0  0  0  0
   12.9319    5.7357    4.0301 H   0  0  0  0  0
   12.8198    7.0206    2.8429 H   0  0  0  0  0
   11.6916    7.9349    4.5429 H   0  0  0  0  0
    9.2035    7.9267    3.9237 H   0  0  0  0  0
   10.3673    8.2688    2.6492 H   0  0  0  0  0
    9.0195    5.5398    3.0821 H   0  0  0  0  0
    8.6359    6.7534    1.8683 H   0  0  0  0  0
   10.5003    4.3181    4.7373 H   0  0  0  0  0
    9.5353    3.4199    6.8118 H   0  0  0  0  0
    9.6814    7.2907    8.6264 H   0  0  0  0  0
   10.6410    8.2429    6.5588 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  4  7  1  0  0  0
  4  6  2  0  0  0
  4  5  2  0  0  0
  7  8  2  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 12  2  0  0  0
 11 25  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 24  1  0  0  0
 19 20  2  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 49  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 32  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 50  1  0  0  0
 28 51  1  0  0  0
 29 30  1  0  0  0
 29 52  1  0  0  0
 29 53  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 30 54  1  0  0  0
 31 32  1  0  0  0
 31 55  1  0  0  0
 31 56  1  0  0  0
 32 57  1  0  0  0
 32 58  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 59  1  0  0  0
 35 36  2  0  0  0
 35 60  1  0  0  0
 36 37  1  0  0  0
 36 39  1  0  0  0
 37 38  2  0  0  0
 37 61  1  0  0  0
 38 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3731840

>  <PubChem CID>
53379323

>  <Formula>
C25H23Cl2FN6O4S

>  <Molecular Weight>
593.455000

>  <IUPAC Name>
7-(2,5-dichloroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-N-methoxypyrazolo[1,5-a]pyrimidine-3-sulfonamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CONS(=O)(=O)C1=C2N=CC(=C(N2N=C1)NC3=C(C=CC(=C3)Cl)Cl)C(=O)N4CCC(CC4)C5=CC=C(C=C5)F

>  <Isomeric SMILES>
CONS(=O)(=O)C1=C2N=CC(=C(N2N=C1)NC3=C(C=CC(=C3)Cl)Cl)C(=O)N4CCC(CC4)C5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C25H23Cl2FN6O4S/c1-38-32-39(36,37)22-14-30-34-23(31-21-12-17(26)4-7-20(21)27)19(13-29-24(22)34)25(35)33-10-8-16(9-11-33)15-2-5-18(28)6-3-15/h2-7,12-14,16,31-32H,8-11H2,1H3

>  <InChI Key>
BNUGYYRWBSZKCZ-UHFFFAOYSA-N

