
 CHEMBL3727497

 69 74  0  0  0  0  0  0  0  0999 V2000
    1.8393    1.0251    2.2928 C   0  0  0  0  0
    2.9197    0.7494    1.2644 C   0  0  0  0  0
    3.3642    1.9991    0.5318 C   0  0  0  0  0
    3.1506    3.1334    0.9325 O   0  0  0  0  0
    4.0839    1.7214   -0.6343 N   0  0  0  0  0
    4.7634    2.8501   -1.6285 S   0  0  0  0  0
    5.3822    2.0986   -2.7011 O   0  0  0  0  0
    3.8264    3.9095   -1.9110 O   0  0  0  0  0
    6.0914    3.6172   -0.8960 C   0  0  0  0  0
    6.8016    3.2829    0.2362 C   0  0  0  0  0
    6.6744    2.2962    1.1748 N   0  0  0  0  0
    7.5791    2.2884    2.1121 C   0  0  0  0  0
    8.7377    3.2248    2.2637 C   0  0  0  0  0
    8.8679    4.1351    1.2739 C   0  0  0  0  0
    7.8576    4.1998    0.2843 N   0  0  0  0  0
    7.7873    5.1166   -0.7250 N   0  0  0  0  0
    6.7306    4.7358   -1.4415 C   0  0  0  0  0
    9.9005    5.0706    1.1216 N   0  0  0  0  0
   11.1113    4.7972    0.4045 C   0  0  0  0  0
   11.8973    5.8787   -0.0499 C   0  0  0  0  0
   13.0823    5.6673   -0.7538 C   0  0  0  0  0
   13.5173    4.3671   -0.9983 C   0  0  0  0  0
   12.7828    3.2749   -0.5212 C   0  0  0  0  0
   11.5968    3.4974    0.1996 C   0  0  0  0  0
   13.2728    1.8813   -0.7901 C   0  0  0  0  0
   11.3951    7.5125    0.2287 Cl  0  0  0  0  0
    9.7166    3.0014    3.3591 C   0  0  0  0  0
    9.9278    1.8524    3.7460 O   0  0  0  0  0
   10.3493    4.0867    3.8961 N   0  0  0  0  0
    9.8377    5.4216    4.2310 C   0  0  0  0  0
   11.1311    5.5826    4.9743 C   0  0  0  0  0
   11.3331    4.0976    4.9869 C   0  0  0  0  0
   12.1902    6.4598    4.3785 C   0  0  0  0  0
   12.2446    7.1297    5.6530 N   0  0  0  0  0
   11.1697    6.3701    6.2381 C   0  0  0  0  0
   12.6152    8.4625    5.9167 C   0  0  0  0  0
   13.3922    9.1899    5.0013 C   0  0  0  0  0
   13.7408   10.5205    5.2509 C   0  0  0  0  0
   13.3214   11.1279    6.4261 C   0  0  0  0  0
   12.5714   10.4266    7.3599 C   0  0  0  0  0
   12.2259    9.0962    7.1068 C   0  0  0  0  0
   13.6473   12.4049    6.6641 F   0  0  0  0  0
    1.5644    0.1013    2.8113 H   0  0  0  0  0
    0.9401    1.4303    1.8162 H   0  0  0  0  0
    2.1788    1.7488    3.0405 H   0  0  0  0  0
    2.5404    0.0263    0.5326 H   0  0  0  0  0
    3.7987    0.3127    1.7508 H   0  0  0  0  0
    4.3486    0.7721   -0.8718 H   0  0  0  0  0
    7.5011    1.5100    2.8910 H   0  0  0  0  0
    6.4749    5.2852   -2.3404 H   0  0  0  0  0
    9.5190    5.9094    0.6522 H   0  0  0  0  0
   13.6636    6.5087   -1.1205 H   0  0  0  0  0
   14.4346    4.2086   -1.5614 H   0  0  0  0  0
   11.0503    2.6375    0.5750 H   0  0  0  0  0
   12.5673    1.1284   -0.4238 H   0  0  0  0  0
   14.2342    1.7173   -0.2940 H   0  0  0  0  0
   13.3930    1.7272   -1.8678 H   0  0  0  0  0
    8.9335    5.3741    4.8467 H   0  0  0  0  0
    9.6825    6.1048    3.3968 H   0  0  0  0  0
   12.3177    3.7313    4.6855 H   0  0  0  0  0
   10.9808    3.5670    5.8765 H   0  0  0  0  0
   11.8618    7.1167    3.5671 H   0  0  0  0  0
   13.1429    5.9880    4.1236 H   0  0  0  0  0
   11.4874    5.8395    7.1396 H   0  0  0  0  0
   10.2803    6.9745    6.4404 H   0  0  0  0  0
   13.7326    8.7259    4.0792 H   0  0  0  0  0
   14.3333   11.0816    4.5360 H   0  0  0  0  0
   12.2593   10.9155    8.2766 H   0  0  0  0  0
   11.6453    8.5577    7.8505 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  2 46  1  0  0  0
  2 47  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 48  1  0  0  0
  6  9  1  0  0  0
  6  8  2  0  0  0
  6  7  2  0  0  0
  9 10  2  0  0  0
  9 17  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 13 14  2  0  0  0
 13 27  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 26  1  0  0  0
 21 22  2  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 24 54  1  0  0  0
 25 55  1  0  0  0
 25 56  1  0  0  0
 25 57  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 32  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 31 32  1  0  0  0
 31 35  1  0  0  0
 31 33  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
 33 34  1  0  0  0
 33 62  1  0  0  0
 33 63  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 35 64  1  0  0  0
 35 65  1  0  0  0
 36 37  2  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 66  1  0  0  0
 38 39  2  0  0  0
 38 67  1  0  0  0
 39 40  1  0  0  0
 39 42  1  0  0  0
 40 41  2  0  0  0
 40 68  1  0  0  0
 41 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3727497

>  <PubChem CID>
53377927

>  <Formula>
C28H27ClFN7O4S

>  <Molecular Weight>
612.077000

>  <IUPAC Name>
N-[7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCC(=O)NS(=O)(=O)C1=C2N=CC(=C(N2N=C1)NC3=C(C=CC(=C3)C)Cl)C(=O)N4CC5(C4)CN(C5)C6=CC=C(C=C6)F

>  <Isomeric SMILES>
CCC(=O)NS(=O)(=O)C1=C2N=CC(=C(N2N=C1)NC3=C(C=CC(=C3)C)Cl)C(=O)N4CC5(C4)CN(C5)C6=CC=C(C=C6)F

>  <InChI Std. ID>
InChI=1S/C28H27ClFN7O4S/c1-3-24(38)34-42(40,41)23-12-32-37-25(33-22-10-17(2)4-9-21(22)29)20(11-31-26(23)37)27(39)36-15-28(16-36)13-35(14-28)19-7-5-18(30)6-8-19/h4-12,33H,3,13-16H2,1-2H3,(H,34,38)

>  <InChI Key>
ITBLEDBSNPAWQC-UHFFFAOYSA-N

