
 CHEMBL3728115

 68 72  0  0  0  0  0  0  0  0999 V2000
    6.8190    2.1795   -6.7703 C   0  0  0  0  0
    7.7322    3.0349   -5.9095 C   0  0  0  0  0
    7.7485    2.5756   -4.5373 N   0  0  0  0  0
    6.9032    3.0770   -3.5909 C   0  0  0  0  0
    6.1308    4.0039   -3.7720 O   0  0  0  0  0
    7.0239    2.4053   -2.3894 N   0  0  0  0  0
    6.1688    2.7980   -1.0279 S   0  0  0  0  0
    4.7497    2.7693   -1.3112 O   0  0  0  0  0
    6.7252    2.0021    0.0462 O   0  0  0  0  0
    6.5047    4.3964   -0.5607 C   0  0  0  0  0
    7.7236    5.0259   -0.4359 C   0  0  0  0  0
    9.0090    4.6277   -0.6195 N   0  0  0  0  0
    9.9152    5.5144   -0.3214 C   0  0  0  0  0
    9.7403    6.9502    0.1788 C   0  0  0  0  0
    8.4308    7.3144    0.1906 C   0  0  0  0  0
    7.4299    6.3265   -0.0455 N   0  0  0  0  0
    6.0841    6.5051    0.1512 N   0  0  0  0  0
    5.5426    5.3374   -0.1917 C   0  0  0  0  0
    7.8706    8.5591    0.4959 N   0  0  0  0  0
    7.2782    9.4194   -0.5081 C   0  0  0  0  0
    6.3846   10.3924   -0.0083 C   0  0  0  0  0
    5.7748   11.3279   -0.8452 C   0  0  0  0  0
    6.0658   11.3340   -2.2028 C   0  0  0  0  0
    6.9774   10.4143   -2.7171 C   0  0  0  0  0
    7.5943    9.4688   -1.8833 C   0  0  0  0  0
    8.7324    8.4257   -2.6660 Cl  0  0  0  0  0
   11.0537    7.6176    0.5812 C   0  0  0  0  0
   12.0291    6.8490    0.6390 O   0  0  0  0  0
   11.2688    8.9640    0.8955 N   0  0  0  0  0
   10.3151   10.0242    0.6302 C   0  0  0  0  0
   10.7051   11.4564    0.9753 C   0  0  0  0  0
   12.1494   11.7872    0.6019 C   0  0  0  0  0
   12.9971   10.7858    1.3960 C   0  0  0  0  0
   12.6821    9.3293    1.0596 C   0  0  0  0  0
   12.3906   11.8882   -0.9012 C   0  0  0  0  0
   11.5485   12.6942   -1.6902 C   0  0  0  0  0
   11.7348   12.8095   -3.0710 C   0  0  0  0  0
   12.7770   12.1315   -3.6924 C   0  0  0  0  0
   13.6448   11.3597   -2.9285 C   0  0  0  0  0
   13.4630   11.2545   -1.5462 C   0  0  0  0  0
    6.7909    2.5622   -7.7951 H   0  0  0  0  0
    5.7969    2.1685   -6.3777 H   0  0  0  0  0
    7.1738    1.1436   -6.8032 H   0  0  0  0  0
    7.4100    4.0805   -5.9454 H   0  0  0  0  0
    8.7595    2.9783   -6.2829 H   0  0  0  0  0
    8.2711    1.7417   -4.3194 H   0  0  0  0  0
    7.8219    1.8171   -2.1930 H   0  0  0  0  0
   10.9601    5.1931   -0.4711 H   0  0  0  0  0
    4.4659    5.2211   -0.1472 H   0  0  0  0  0
    7.0739    8.3699    1.1243 H   0  0  0  0  0
    6.1487   10.4207    1.0540 H   0  0  0  0  0
    5.0735   12.0490   -0.4329 H   0  0  0  0  0
    5.5907   12.0569   -2.8610 H   0  0  0  0  0
    7.2100   10.4396   -3.7797 H   0  0  0  0  0
    9.4663    9.8211    1.2758 H   0  0  0  0  0
   10.0446    9.9636   -0.4249 H   0  0  0  0  0
    9.9828   12.1440    0.5211 H   0  0  0  0  0
   10.5855   11.5949    2.0593 H   0  0  0  0  0
   12.3775   12.7863    0.9998 H   0  0  0  0  0
   14.0682   10.9804    1.2690 H   0  0  0  0  0
   12.7979   10.9383    2.4665 H   0  0  0  0  0
   13.1996    9.0397    0.1386 H   0  0  0  0  0
   13.1023    8.6965    1.8525 H   0  0  0  0  0
   10.7344   13.2560   -1.2382 H   0  0  0  0  0
   11.0663   13.4331   -3.6588 H   0  0  0  0  0
   12.9214   12.2137   -4.7659 H   0  0  0  0  0
   14.4713   10.8385   -3.4050 H   0  0  0  0  0
   14.1877   10.6628   -0.9956 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  1  0  0  0
  2 44  1  0  0  0
  2 45  1  0  0  0
  3  4  1  0  0  0
  3 46  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 47  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 48  1  0  0  0
 14 15  2  0  0  0
 14 27  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 49  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 22 23  2  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 24 25  2  0  0  0
 24 54  1  0  0  0
 25 26  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 55  1  0  0  0
 30 56  1  0  0  0
 31 32  1  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 32 59  1  0  0  0
 33 34  1  0  0  0
 33 60  1  0  0  0
 33 61  1  0  0  0
 34 62  1  0  0  0
 34 63  1  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 64  1  0  0  0
 37 38  2  0  0  0
 37 65  1  0  0  0
 38 39  1  0  0  0
 38 66  1  0  0  0
 39 40  2  0  0  0
 39 67  1  0  0  0
 40 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3728115

>  <PubChem CID>
71178974

>  <Formula>
C27H28ClN7O4S

>  <Molecular Weight>
582.076000

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

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCNC(=O)NS(=O)(=O)C1=C2N=CC(=C(N2N=C1)NC3=CC=CC=C3Cl)C(=O)N4CCC(CC4)C5=CC=CC=C5

>  <Isomeric SMILES>
CCNC(=O)NS(=O)(=O)C1=C2N=CC(=C(N2N=C1)NC3=CC=CC=C3Cl)C(=O)N4CCC(CC4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C27H28ClN7O4S/c1-2-29-27(37)33-40(38,39)23-17-31-35-24(32-22-11-7-6-10-21(22)28)20(16-30-25(23)35)26(36)34-14-12-19(13-15-34)18-8-4-3-5-9-18/h3-11,16-17,19,32H,2,12-15H2,1H3,(H2,29,33,37)

>  <InChI Key>
NWKNUOMUNGHYGU-UHFFFAOYSA-N

