
 CHEMBL3729606

 71 75  0  0  0  0  0  0  0  0999 V2000
    6.2223    3.2214   -4.6098 C   0  0  0  0  0
    7.3614    3.8640   -3.8389 C   0  0  0  0  0
    7.0514    3.9699   -2.4285 N   0  0  0  0  0
    6.4142    5.0608   -1.9038 C   0  0  0  0  0
    6.1252    6.0565   -2.5451 O   0  0  0  0  0
    6.1295    4.8919   -0.5593 N   0  0  0  0  0
    5.5166    6.0634    0.4446 S   0  0  0  0  0
    4.4854    6.8335   -0.1943 O   0  0  0  0  0
    5.2727    5.3770    1.7000 O   0  0  0  0  0
    6.7147    7.1853    0.8884 C   0  0  0  0  0
    8.0209    7.2627    0.4785 C   0  0  0  0  0
    8.7080    6.6525   -0.5265 N   0  0  0  0  0
    9.9938    6.7692   -0.4569 C   0  0  0  0  0
   10.7692    7.3178    0.6758 C   0  0  0  0  0
   10.0804    8.1433    1.5073 C   0  0  0  0  0
    8.6538    8.1416    1.3844 N   0  0  0  0  0
    7.7130    8.8246    2.1058 N   0  0  0  0  0
    6.5632    8.1986    1.8395 C   0  0  0  0  0
   10.7038    9.0024    2.4200 N   0  0  0  0  0
   10.6443    9.0118    3.8406 C   0  0  0  0  0
   11.5118    9.8794    4.5517 C   0  0  0  0  0
   11.5170    9.9328    5.9440 C   0  0  0  0  0
   10.6279    9.1387    6.6490 C   0  0  0  0  0
    9.7135    8.3147    5.9904 C   0  0  0  0  0
    9.7317    8.2550    4.5852 C   0  0  0  0  0
    8.7649    7.4676    6.7835 C   0  0  0  0  0
   10.6523    9.1760    7.9889 F   0  0  0  0  0
   12.6391   10.8912    3.7077 Cl  0  0  0  0  0
   12.2084    7.0056    0.8865 C   0  0  0  0  0
   12.9567    7.9091    1.2654 O   0  0  0  0  0
   12.6489    5.6861    0.7439 N   0  0  0  0  0
   11.9346    4.5237    0.2176 C   0  0  0  0  0
   11.7716    3.4184    1.2555 C   0  0  0  0  0
   12.9394    3.3312    2.2643 C   0  0  0  0  0
   14.2038    3.9310    1.6110 C   0  0  0  0  0
   14.0206    5.3897    1.1587 C   0  0  0  0  0
   12.5561    3.8626    3.6471 C   0  0  0  0  0
   11.3703    3.4067    4.2625 C   0  0  0  0  0
   10.9837    3.8644    5.5237 C   0  0  0  0  0
   11.7954    4.7596    6.2019 C   0  0  0  0  0
   12.9856    5.1990    5.6424 C   0  0  0  0  0
   13.3677    4.7452    4.3770 C   0  0  0  0  0
   11.4373    5.1885    7.4172 F   0  0  0  0  0
    6.5041    3.0738   -5.6566 H   0  0  0  0  0
    5.3249    3.8479   -4.5804 H   0  0  0  0  0
    5.9620    2.2463   -4.1838 H   0  0  0  0  0
    7.5798    4.8565   -4.2461 H   0  0  0  0  0
    8.2646    3.2513   -3.9251 H   0  0  0  0  0
    7.1621    3.1513   -1.8546 H   0  0  0  0  0
    6.4829    4.0949   -0.0541 H   0  0  0  0  0
   10.5926    6.4165   -1.3135 H   0  0  0  0  0
    5.6652    8.4963    2.3685 H   0  0  0  0  0
   11.6847    9.1822    2.1561 H   0  0  0  0  0
   12.2025   10.5782    6.4828 H   0  0  0  0  0
    9.0237    7.6004    4.0879 H   0  0  0  0  0
    8.3919    8.0159    7.6548 H   0  0  0  0  0
    7.8953    7.1816    6.1832 H   0  0  0  0  0
    9.2682    6.5591    7.1248 H   0  0  0  0  0
   12.5154    4.1584   -0.6391 H   0  0  0  0  0
   10.9461    4.7418   -0.1648 H   0  0  0  0  0
   10.8024    3.5573    1.7459 H   0  0  0  0  0
   11.6902    2.4657    0.7149 H   0  0  0  0  0
   13.1479    2.2639    2.4302 H   0  0  0  0  0
   15.0820    3.8398    2.2601 H   0  0  0  0  0
   14.4386    3.3263    0.7229 H   0  0  0  0  0
   14.3269    6.0750    1.9547 H   0  0  0  0  0
   14.6738    5.5915    0.3013 H   0  0  0  0  0
   10.7306    2.6782    3.7677 H   0  0  0  0  0
   10.0629    3.5198    5.9834 H   0  0  0  0  0
   13.6162    5.8870    6.1960 H   0  0  0  0  0
   14.3193    5.0977    3.9919 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  3  1  0  0  0
  2 47  1  0  0  0
  2 48  1  0  0  0
  3  4  1  0  0  0
  3 49  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 50  1  0  0  0
  7 10  1  0  0  0
  7  9  2  0  0  0
  7  8  2  0  0  0
 10 11  2  0  0  0
 10 18  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 51  1  0  0  0
 14 15  2  0  0  0
 14 29  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 28  1  0  0  0
 22 23  2  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
 23 27  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 55  1  0  0  0
 26 56  1  0  0  0
 26 57  1  0  0  0
 26 58  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 36  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 59  1  0  0  0
 32 60  1  0  0  0
 33 34  1  0  0  0
 33 61  1  0  0  0
 33 62  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 34 63  1  0  0  0
 35 36  1  0  0  0
 35 64  1  0  0  0
 35 65  1  0  0  0
 36 66  1  0  0  0
 36 67  1  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 68  1  0  0  0
 39 40  2  0  0  0
 39 69  1  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
 41 42  2  0  0  0
 41 70  1  0  0  0
 42 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3729606

>  <PubChem CID>
71178880

>  <Formula>
C28H28ClF2N7O4S

>  <Molecular Weight>
632.084000

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

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C28H28ClF2N7O4S/c1-3-32-28(40)36-43(41,42)24-15-34-38-25(35-23-12-16(2)22(31)13-21(23)29)20(14-33-26(24)38)27(39)37-10-8-18(9-11-37)17-4-6-19(30)7-5-17/h4-7,12-15,18,35H,3,8-11H2,1-2H3,(H2,32,36,40)

>  <InChI Key>
CRHYMIGYUGWBRG-UHFFFAOYSA-N

