
 CHEMBL3728998

 65 69  0  0  0  0  0  0  0  0999 V2000
    2.7759    3.0588   -7.1252 C   0  0  0  0  0
    3.3703    2.1736   -6.0681 C   0  0  0  0  0
    3.5691    2.6507   -4.7612 C   0  0  0  0  0
    4.1993    1.8547   -3.7957 C   0  0  0  0  0
    4.6144    0.5558   -4.1668 C   0  0  0  0  0
    4.4065    0.0708   -5.4569 C   0  0  0  0  0
    3.7935    0.8824   -6.4072 C   0  0  0  0  0
    5.4086   -0.4841   -3.0307 Cl  0  0  0  0  0
    4.4751    2.3149   -2.4704 N   0  0  0  0  0
    4.0732    3.5441   -1.9395 C   0  0  0  0  0
    2.8847    3.8615   -1.3712 C   0  0  0  0  0
    2.7823    5.3114   -0.9470 C   0  0  0  0  0
    3.6980    6.2325   -1.0017 N   0  0  0  0  0
    4.8858    5.8420   -1.5340 C   0  0  0  0  0
    6.0582    6.5088   -1.8014 C   0  0  0  0  0
    6.9331    5.5595   -2.3322 C   0  0  0  0  0
    6.3748    4.3510   -2.4192 N   0  0  0  0  0
    5.0923    4.5350   -1.9736 N   0  0  0  0  0
    6.4102    8.1537   -1.5354 S   0  0  0  0  0
    7.8282    8.2657   -1.8147 O   0  0  0  0  0
    5.4258    8.8665   -2.3158 O   0  0  0  0  0
    6.1515    8.4876    0.0588 N   0  0  0  0  0
    6.9810    8.2251    1.1318 C   0  0  0  0  0
    6.5599    8.2961    2.2760 O   0  0  0  0  0
    8.2652    7.9028    0.8786 N   0  0  0  0  0
    1.6226    3.0774   -1.1524 C   0  0  0  0  0
    0.5658    3.6843   -1.3674 O   0  0  0  0  0
    1.6181    1.8349   -0.4933 N   0  0  0  0  0
    2.4517    0.7535   -1.0079 C   0  0  0  0  0
    2.3128   -0.6056   -0.3249 C   0  0  0  0  0
    0.8546   -1.0206   -0.0799 C   0  0  0  0  0
    0.2408    0.1222    0.7440 C   0  0  0  0  0
    0.2915    1.4497   -0.0071 C   0  0  0  0  0
    0.0897   -1.4515   -1.3343 C   0  0  0  0  0
    0.6687   -2.3679   -2.2336 C   0  0  0  0  0
   -0.0136   -2.7909   -3.3798 C   0  0  0  0  0
   -1.2896   -2.3127   -3.6354 C   0  0  0  0  0
   -1.9038   -1.4384   -2.7545 C   0  0  0  0  0
   -1.2253   -1.0272   -1.6035 C   0  0  0  0  0
   -1.9418   -2.7121   -4.7348 F   0  0  0  0  0
    2.2523    3.9122   -6.6833 H   0  0  0  0  0
    2.0513    2.5020   -7.7282 H   0  0  0  0  0
    3.5683    3.4381   -7.7787 H   0  0  0  0  0
    3.2549    3.6633   -4.5224 H   0  0  0  0  0
    4.7317   -0.9294   -5.7301 H   0  0  0  0  0
    3.6549    0.5061   -7.4190 H   0  0  0  0  0
    5.5035    2.2446   -2.3915 H   0  0  0  0  0
    1.8036    5.6088   -0.5297 H   0  0  0  0  0
    7.9593    5.6900   -2.6552 H   0  0  0  0  0
    5.1783    8.6740    0.2863 H   0  0  0  0  0
    8.6619    8.0625   -0.0422 H   0  0  0  0  0
    8.8947    7.8541    1.6678 H   0  0  0  0  0
    3.4884    1.0468   -0.8589 H   0  0  0  0  0
    2.2379    0.6535   -2.0771 H   0  0  0  0  0
    2.8683   -1.3547   -0.8991 H   0  0  0  0  0
    2.8217   -0.5499    0.6475 H   0  0  0  0  0
    0.8686   -1.9112    0.5645 H   0  0  0  0  0
   -0.7869   -0.1091    1.0444 H   0  0  0  0  0
    0.8081    0.2261    1.6795 H   0  0  0  0  0
   -0.3913    1.4403   -0.8626 H   0  0  0  0  0
   -0.0610    2.2448    0.6628 H   0  0  0  0  0
    1.6580   -2.7808   -2.0500 H   0  0  0  0  0
    0.4414   -3.4949   -4.0689 H   0  0  0  0  0
   -2.9086   -1.0830   -2.9601 H   0  0  0  0  0
   -1.7602   -0.3644   -0.9292 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
  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 26  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 51  1  0  0  0
 25 52  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 33  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 53  1  0  0  0
 29 54  1  0  0  0
 30 31  1  0  0  0
 30 55  1  0  0  0
 30 56  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 31 57  1  0  0  0
 32 33  1  0  0  0
 32 58  1  0  0  0
 32 59  1  0  0  0
 33 60  1  0  0  0
 33 61  1  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 62  1  0  0  0
 36 37  2  0  0  0
 36 63  1  0  0  0
 37 38  1  0  0  0
 37 40  1  0  0  0
 38 39  2  0  0  0
 38 64  1  0  0  0
 39 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3728998

>  <PubChem CID>
90312560

>  <Formula>
C26H25ClFN7O4S

>  <Molecular Weight>
586.039000

>  <IUPAC Name>
[7-(2-chloro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylurea

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C26H25ClFN7O4S/c1-15-2-7-20(27)21(12-15)32-23-19(13-30-24-22(14-31-35(23)24)40(38,39)33-26(29)37)25(36)34-10-8-17(9-11-34)16-3-5-18(28)6-4-16/h2-7,12-14,17,32H,8-11H2,1H3,(H3,29,33,37)

>  <InChI Key>
PYIIPFKZUCZAGN-UHFFFAOYSA-N

