
 CHEMBL3732672

 68 72  0  0  0  0  0  0  0  0999 V2000
    4.0578    4.9985    6.1115 C   0  0  0  0  0
    3.1672    4.3433    5.0761 C   0  0  0  0  0
    3.8365    4.1735    3.8029 N   0  0  0  0  0
    3.8776    5.1701    2.8722 C   0  0  0  0  0
    3.4807    6.3060    3.0718 O   0  0  0  0  0
    4.4195    4.7498    1.6739 N   0  0  0  0  0
    4.4617    5.6418    0.2787 S   0  0  0  0  0
    4.7775    4.7110   -0.7834 O   0  0  0  0  0
    3.3092    6.5092    0.1785 O   0  0  0  0  0
    5.8070    6.6866    0.3110 C   0  0  0  0  0
    7.1301    6.3488    0.4820 C   0  0  0  0  0
    7.7668    5.1579    0.6636 N   0  0  0  0  0
    9.0656    5.2129    0.6494 C   0  0  0  0  0
    9.9320    6.4272    0.5729 C   0  0  0  0  0
    9.2588    7.5894    0.3726 C   0  0  0  0  0
    7.8414    7.5392    0.3241 N   0  0  0  0  0
    7.0063    8.6020    0.0876 N   0  0  0  0  0
    5.7846    8.0638    0.0751 C   0  0  0  0  0
    9.7945    8.8651    0.1184 N   0  0  0  0  0
   10.5761    9.6130    1.0414 C   0  0  0  0  0
   10.4320    9.5390    2.4327 C   0  0  0  0  0
   11.1114   10.4173    3.2793 C   0  0  0  0  0
   11.9509   11.3943    2.7413 C   0  0  0  0  0
   12.0997   11.4854    1.3579 C   0  0  0  0  0
   11.4097   10.6128    0.5135 C   0  0  0  0  0
   13.1208   12.6946    0.6894 Cl  0  0  0  0  0
    9.6052    8.6396    2.9874 F   0  0  0  0  0
   11.4203    6.3450    0.5144 C   0  0  0  0  0
   12.0274    7.0422   -0.3048 O   0  0  0  0  0
   12.1202    5.4656    1.3392 N   0  0  0  0  0
   11.5785    4.5573    2.3465 C   0  0  0  0  0
   12.3562    4.6062    3.6465 C   0  0  0  0  0
   13.8606    4.3485    3.4662 C   0  0  0  0  0
   14.3237    4.4307    2.0054 C   0  0  0  0  0
   13.5761    5.4556    1.1588 C   0  0  0  0  0
   14.6428    5.2244    4.4349 C   0  0  0  0  0
   14.7069    6.6209    4.2818 C   0  0  0  0  0
   15.3426    7.4131    5.2384 C   0  0  0  0  0
   15.9137    6.8161    6.3531 C   0  0  0  0  0
   15.8715    5.4400    6.5251 C   0  0  0  0  0
   15.2385    4.6439    5.5684 C   0  0  0  0  0
   16.5023    7.5805    7.2820 F   0  0  0  0  0
    3.5045    5.1561    7.0445 H   0  0  0  0  0
    4.4266    5.9696    5.7649 H   0  0  0  0  0
    4.9276    4.3701    6.3320 H   0  0  0  0  0
    2.2605    4.9416    4.9251 H   0  0  0  0  0
    2.8611    3.3477    5.4185 H   0  0  0  0  0
    4.2039    3.2643    3.5680 H   0  0  0  0  0
    4.8239    3.8303    1.5575 H   0  0  0  0  0
    9.5980    4.2495    0.6767 H   0  0  0  0  0
    4.9312    8.6986   -0.1257 H   0  0  0  0  0
    9.0205    9.4806   -0.1768 H   0  0  0  0  0
   10.9666   10.3478    4.3546 H   0  0  0  0  0
   12.4715   12.0855    3.3970 H   0  0  0  0  0
   11.5217   10.7015   -0.5652 H   0  0  0  0  0
   11.6035    3.5433    1.9186 H   0  0  0  0  0
   10.5414    4.8011    2.5788 H   0  0  0  0  0
   12.1696    5.5819    4.1113 H   0  0  0  0  0
   11.9467    3.8620    4.3451 H   0  0  0  0  0
   14.0476    3.3047    3.7632 H   0  0  0  0  0
   15.4038    4.6062    1.9359 H   0  0  0  0  0
   14.1511    3.4462    1.5459 H   0  0  0  0  0
   13.9457    6.4664    1.3628 H   0  0  0  0  0
   13.7845    5.2603    0.0981 H   0  0  0  0  0
   14.2312    7.1139    3.4390 H   0  0  0  0  0
   15.3765    8.4919    5.1279 H   0  0  0  0  0
   16.3182    4.9948    7.4089 H   0  0  0  0  0
   15.1952    3.5686    5.7273 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
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 14 15  2  0  0  0
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 17 18  2  0  0  0
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 19 20  1  0  0  0
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 20 25  1  0  0  0
 21 22  1  0  0  0
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 22 53  1  0  0  0
 23 24  1  0  0  0
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 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
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 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>
CHEMBL3732672

>  <PubChem CID>
71178984

>  <Formula>
C27H26ClF2N7O4S

>  <Molecular Weight>
618.057000

>  <IUPAC Name>
1-[7-(5-chloro-2-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)Cl)F)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)Cl)F)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(34-22-13-18(28)5-8-21(22)30)20(14-32-25(23)37)26(38)36-11-9-17(10-12-36)16-3-6-19(29)7-4-16/h3-8,13-15,17,34H,2,9-12H2,1H3,(H2,31,35,39)

>  <InChI Key>
LDZGYCKYPVBQQZ-UHFFFAOYSA-N

