
 CHEMBL3731456

 69 74  0  0  0  0  0  0  0  0999 V2000
    7.7915   -6.7295    1.0954 C   0  0  0  0  0
    7.9707   -6.5757   -0.3857 C   0  0  0  0  0
    6.7884   -5.9468    0.2885 C   0  0  0  0  0
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    5.5406   -3.8303    0.1640 C   0  0  0  0  0
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    6.4277   -1.6241    1.5645 S   0  0  0  0  0
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    6.4502   -5.8330    5.0022 C   0  0  0  0  0
    6.8731   -4.7209    5.6419 C   0  0  0  0  0
    6.7245   -3.4852    4.9525 N   0  0  0  0  0
    7.2213   -2.2708    5.3353 N   0  0  0  0  0
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    7.4760   -4.6502    6.9059 N   0  0  0  0  0
    8.7888   -5.1336    7.1922 C   0  0  0  0  0
    9.1097   -5.5638    8.4994 C   0  0  0  0  0
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    9.8365   -4.9731    6.2710 C   0  0  0  0  0
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    7.7130   -7.7370    4.7157 O   0  0  0  0  0
    5.9846   -7.9277    6.2225 N   0  0  0  0  0
    6.0719   -9.3833    6.1838 C   0  0  0  0  0
    5.9866  -10.0199    7.5637 C   0  0  0  0  0
    4.9032   -9.4366    8.4854 C   0  0  0  0  0
    4.8247   -7.9049    8.3856 C   0  0  0  0  0
    4.8432   -7.3837    6.9534 C   0  0  0  0  0
    3.5289  -10.0885    8.4032 C   0  0  0  0  0
    2.9032  -10.4444    7.2002 C   0  0  0  0  0
    1.6363  -11.0372    7.2019 C   0  0  0  0  0
    0.9849  -11.2722    8.4048 C   0  0  0  0  0
    1.5738  -10.9222    9.6097 C   0  0  0  0  0
    2.8377  -10.3305    9.6079 C   0  0  0  0  0
   -0.2277  -11.8404    8.4011 F   0  0  0  0  0
    7.4956   -7.7034    1.4726 H   0  0  0  0  0
    8.4771   -6.2015    1.7472 H   0  0  0  0  0
    7.7878   -7.4415   -1.0124 H   0  0  0  0  0
    8.7647   -5.9303   -0.7419 H   0  0  0  0  0
    5.8247   -6.4340    0.1384 H   0  0  0  0  0
    7.4313   -4.0436    0.9294 H   0  0  0  0  0
    4.5479   -2.0682    0.3922 H   0  0  0  0  0
    5.2406   -6.5250    3.3012 H   0  0  0  0  0
    7.6199   -0.5471    4.2157 H   0  0  0  0  0
    7.4868   -3.6613    7.2013 H   0  0  0  0  0
   10.6669   -6.2250    9.8543 H   0  0  0  0  0
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    9.6512   -4.5752    5.2770 H   0  0  0  0  0
    7.0021   -9.7093    5.7052 H   0  0  0  0  0
    5.2672   -9.7310    5.5289 H   0  0  0  0  0
    5.8830  -11.1074    7.4673 H   0  0  0  0  0
    6.9566   -9.8474    8.0509 H   0  0  0  0  0
    5.2627   -9.6602    9.5015 H   0  0  0  0  0
    3.9458   -7.5159    8.9129 H   0  0  0  0  0
    5.7021   -7.4965    8.9007 H   0  0  0  0  0
    3.9332   -7.6703    6.4145 H   0  0  0  0  0
    4.8766   -6.2915    6.9728 H   0  0  0  0  0
    3.3745  -10.2724    6.2403 H   0  0  0  0  0
    1.1540  -11.3171    6.2704 H   0  0  0  0  0
    1.0506  -11.1109   10.5414 H   0  0  0  0  0
    3.2866  -10.0604   10.5626 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  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  5  1  0  0  0
  4 49  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 50  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
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 29 31  1  0  0  0
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 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
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 42 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3731456

>  <PubChem CID>
53377812

>  <Formula>
C28H26ClF2N7O4S

>  <Molecular Weight>
630.068000

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

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CC1NC(=O)NS(=O)(=O)C2=C3N=CC(=C(N3N=C2)NC4=C(C=C(C=C4)F)Cl)C(=O)N5CCC(CC5)C6=CC=C(C=C6)F

>  <Isomeric SMILES>
C1CC1NC(=O)NS(=O)(=O)C2=C3N=CC(=C(N3N=C2)NC4=C(C=C(C=C4)F)Cl)C(=O)N5CCC(CC5)C6=CC=C(C=C6)F

>  <InChI Std. ID>
InChI=1S/C28H26ClF2N7O4S/c29-22-13-19(31)5-8-23(22)35-25-21(27(39)37-11-9-17(10-12-37)16-1-3-18(30)4-2-16)14-32-26-24(15-33-38(25)26)43(41,42)36-28(40)34-20-6-7-20/h1-5,8,13-15,17,20,35H,6-7,9-12H2,(H2,34,36,40)

>  <InChI Key>
LQZLNXONUVQVKC-UHFFFAOYSA-N

