
 CHEMBL3728619

 68 72  0  0  0  0  0  0  0  0999 V2000
   10.1395    2.3464   -5.0226 C   0  0  0  0  0
   10.3722    2.6483   -3.5557 C   0  0  0  0  0
    9.1565    2.5260   -2.7801 N   0  0  0  0  0
    9.1620    2.0631   -1.4997 C   0  0  0  0  0
   10.1405    1.5576   -0.9644 O   0  0  0  0  0
    7.9815    2.1444   -0.7657 N   0  0  0  0  0
    6.6491    3.0654   -1.0357 S   0  0  0  0  0
    6.3813    3.1070   -2.4574 O   0  0  0  0  0
    5.6452    2.6619   -0.0768 O   0  0  0  0  0
    6.9272    4.7000   -0.6519 C   0  0  0  0  0
    8.1164    5.3532   -0.4449 C   0  0  0  0  0
    9.3953    4.8973   -0.3852 N   0  0  0  0  0
   10.2967    5.7910   -0.1341 C   0  0  0  0  0
   10.0695    7.2494    0.0637 C   0  0  0  0  0
    8.8242    7.7163   -0.2043 C   0  0  0  0  0
    7.7990    6.7232   -0.3327 N   0  0  0  0  0
    6.4403    6.8790   -0.2627 N   0  0  0  0  0
    5.9356    5.6690   -0.5052 C   0  0  0  0  0
    8.5235    9.0872   -0.2261 N   0  0  0  0  0
    7.6630    9.8589   -1.0578 C   0  0  0  0  0
    7.6741   11.2711   -0.9144 C   0  0  0  0  0
    6.8096   12.1005   -1.6402 C   0  0  0  0  0
    5.8878   11.5349   -2.5133 C   0  0  0  0  0
    5.8652   10.1564   -2.6682 C   0  0  0  0  0
    6.7465    9.3282   -1.9696 C   0  0  0  0  0
    4.9779    9.6081   -3.5089 F   0  0  0  0  0
    8.8096   12.0314    0.1543 Cl  0  0  0  0  0
   11.2607    8.0408    0.4566 C   0  0  0  0  0
   12.2345    8.0270   -0.2934 O   0  0  0  0  0
   11.2879    8.5946    1.7372 N   0  0  0  0  0
   12.6026    8.6732    2.3817 C   0  0  0  0  0
   12.7182    9.7994    3.4084 C   0  0  0  0  0
   11.5259    9.8928    4.3879 C   0  0  0  0  0
   10.2294    9.8510    3.5611 C   0  0  0  0  0
   10.1634    8.6111    2.6729 C   0  0  0  0  0
   11.5800    8.9401    5.5858 C   0  0  0  0  0
   12.7249    8.9200    6.4058 C   0  0  0  0  0
   12.7750    8.1357    7.5638 C   0  0  0  0  0
   11.6771    7.3689    7.9232 C   0  0  0  0  0
   10.5297    7.3742    7.1480 C   0  0  0  0  0
   10.4797    8.1605    5.9933 C   0  0  0  0  0
   11.7169    6.6316    9.0404 F   0  0  0  0  0
   11.0724    2.4522   -5.5858 H   0  0  0  0  0
    9.3998    3.0284   -5.4539 H   0  0  0  0  0
    9.7726    1.3236   -5.1567 H   0  0  0  0  0
   10.7288    3.6784   -3.4367 H   0  0  0  0  0
   11.1446    1.9827   -3.1566 H   0  0  0  0  0
    8.2992    2.9326   -3.1381 H   0  0  0  0  0
    8.0677    1.7996    0.1840 H   0  0  0  0  0
   11.3489    5.4627   -0.0670 H   0  0  0  0  0
    4.8596    5.5478   -0.5606 H   0  0  0  0  0
    9.2991    9.6823    0.0754 H   0  0  0  0  0
    6.8495   13.1803   -1.5240 H   0  0  0  0  0
    5.1940   12.1525   -3.0749 H   0  0  0  0  0
    6.6746    8.2700   -2.1778 H   0  0  0  0  0
   13.3911    8.7913    1.6301 H   0  0  0  0  0
   12.7746    7.7043    2.8677 H   0  0  0  0  0
   13.6763    9.7103    3.9313 H   0  0  0  0  0
   12.7662   10.7457    2.8525 H   0  0  0  0  0
   11.5675   10.8941    4.8419 H   0  0  0  0  0
    9.3410    9.9209    4.1974 H   0  0  0  0  0
   10.2035   10.7404    2.9161 H   0  0  0  0  0
   10.2010    7.6783    3.2444 H   0  0  0  0  0
    9.2070    8.6215    2.1566 H   0  0  0  0  0
   13.5862    9.5426    6.1731 H   0  0  0  0  0
   13.6569    8.1348    8.1965 H   0  0  0  0  0
    9.6712    6.7836    7.4531 H   0  0  0  0  0
    9.5432    8.1569    5.4437 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  4  1  0  0  0
  3 48  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 49  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 50  1  0  0  0
 14 15  2  0  0  0
 14 28  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 51  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 27  1  0  0  0
 22 23  2  0  0  0
 22 53  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 55  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 35  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 56  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 34  1  0  0  0
 33 36  1  0  0  0
 33 60  1  0  0  0
 34 35  1  0  0  0
 34 61  1  0  0  0
 34 62  1  0  0  0
 35 63  1  0  0  0
 35 64  1  0  0  0
 36 37  2  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 65  1  0  0  0
 38 39  2  0  0  0
 38 66  1  0  0  0
 39 40  1  0  0  0
 39 42  1  0  0  0
 40 41  2  0  0  0
 40 67  1  0  0  0
 41 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3728619

>  <PubChem CID>
53377813

>  <Formula>
C27H26ClF2N7O4S

>  <Molecular Weight>
618.057000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

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

>  <InChI Std. ID>
InChI=1S/C27H26ClF2N7O4S/c1-2-31-27(39)35-42(40,41)23-15-33-37-24(34-22-13-19(30)7-8-21(22)28)20(14-32-25(23)37)26(38)36-11-9-17(10-12-36)16-3-5-18(29)6-4-16/h3-8,13-15,17,34H,2,9-12H2,1H3,(H2,31,35,39)

>  <InChI Key>
PNLQWQHJYHATSX-UHFFFAOYSA-N

