
 CHEMBL3731999

 75 80  0  0  0  0  0  0  0  0999 V2000
    6.7375    3.2962    0.9702 C   0  0  0  0  0
    5.8411    2.3806    1.7483 C   0  0  0  0  0
    4.5244    1.9929    1.4044 C   0  0  0  0  0
    3.8941    1.0301    2.2369 C   0  0  0  0  0
    4.5019    0.5121    3.3830 C   0  0  0  0  0
    5.7793    0.9180    3.7058 C   0  0  0  0  0
    6.4480    1.8251    2.9013 C   0  0  0  0  0
    6.3859    0.4236    4.7922 F   0  0  0  0  0
    3.7636    2.3565    0.2401 N   0  0  0  0  0
    3.8838    3.5360   -0.5083 C   0  0  0  0  0
    3.0857    4.6259   -0.3628 C   0  0  0  0  0
    3.3510    5.7558   -1.2972 C   0  0  0  0  0
    4.4017    5.9065   -2.0449 N   0  0  0  0  0
    5.2454    4.8384   -2.0714 C   0  0  0  0  0
    6.5688    4.6674   -2.3990 C   0  0  0  0  0
    6.7702    3.2864   -2.4559 C   0  0  0  0  0
    5.7108    2.6160   -1.9954 N   0  0  0  0  0
    4.8917    3.5974   -1.5079 N   0  0  0  0  0
    7.7818    5.8380   -2.5857 S   0  0  0  0  0
    8.6817    5.5490   -1.4920 O   0  0  0  0  0
    8.1767    5.7030   -3.9714 O   0  0  0  0  0
    7.1810    7.3491   -2.3304 N   0  0  0  0  0
    6.5330    8.1953   -3.2303 C   0  0  0  0  0
    6.0079    9.1995   -2.7814 O   0  0  0  0  0
    6.5759    7.8058   -4.5383 N   0  0  0  0  0
    6.0549    8.4441   -5.6711 C   0  0  0  0  0
    5.4533    9.7009   -5.6603 C   0  0  0  0  0
    4.9910   10.2620   -6.8543 C   0  0  0  0  0
    5.1162    9.5653   -8.0561 C   0  0  0  0  0
    5.7073    8.3058   -8.0703 C   0  0  0  0  0
    6.1797    7.7508   -6.8826 C   0  0  0  0  0
    1.9569    4.6469    0.6078 C   0  0  0  0  0
    1.3644    3.5917    0.8466 O   0  0  0  0  0
    1.5696    5.8703    1.1622 N   0  0  0  0  0
    2.5332    6.9221    1.5154 C   0  0  0  0  0
    1.8646    8.2928    1.5894 C   0  0  0  0  0
    0.7008    8.3061    2.6031 C   0  0  0  0  0
   -0.2837    7.1988    2.1754 C   0  0  0  0  0
    0.3839    5.8305    2.0200 C   0  0  0  0  0
    1.1649    8.2895    4.0604 C   0  0  0  0  0
    2.1255    9.2231    4.4938 C   0  0  0  0  0
    2.5656    9.2557    5.8204 C   0  0  0  0  0
    2.0386    8.3684    6.7511 C   0  0  0  0  0
    1.0655    7.4577    6.3556 C   0  0  0  0  0
    0.6281    7.4245    5.0270 C   0  0  0  0  0
    6.2178    4.1966    0.6464 H   0  0  0  0  0
    7.1851    2.7480    0.1398 H   0  0  0  0  0
    7.5740    3.6586    1.5797 H   0  0  0  0  0
    2.8964    0.6695    1.9900 H   0  0  0  0  0
    3.9904   -0.2108    4.0085 H   0  0  0  0  0
    7.4676    2.0896    3.1743 H   0  0  0  0  0
    2.7730    2.2453    0.5042 H   0  0  0  0  0
    2.5825    6.5476   -1.3201 H   0  0  0  0  0
    7.6560    2.7358   -2.7483 H   0  0  0  0  0
    7.1235    7.6363   -1.3594 H   0  0  0  0  0
    7.0910    6.9525   -4.7261 H   0  0  0  0  0
    5.3471   10.2765   -4.7461 H   0  0  0  0  0
    4.5364   11.2492   -6.8444 H   0  0  0  0  0
    4.7545   10.0054   -8.9812 H   0  0  0  0  0
    5.8047    7.7546   -9.0017 H   0  0  0  0  0
    6.6405    6.7657   -6.9132 H   0  0  0  0  0
    3.3589    6.9692    0.8057 H   0  0  0  0  0
    2.9812    6.6470    2.4770 H   0  0  0  0  0
    2.6153    9.0576    1.8109 H   0  0  0  0  0
    1.4638    8.5443    0.5972 H   0  0  0  0  0
    0.1673    9.2608    2.4875 H   0  0  0  0  0
   -1.1369    7.1313    2.8595 H   0  0  0  0  0
   -0.7070    7.4802    1.2009 H   0  0  0  0  0
    0.6967    5.4229    2.9874 H   0  0  0  0  0
   -0.3480    5.1303    1.6004 H   0  0  0  0  0
    2.5396    9.9561    3.8052 H   0  0  0  0  0
    3.3131    9.9829    6.1270 H   0  0  0  0  0
    2.3741    8.3952    7.7843 H   0  0  0  0  0
    0.6364    6.7734    7.0835 H   0  0  0  0  0
   -0.1488    6.7065    4.7826 H   0  0  0  0  0
  1  2  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4 49  1  0  0  0
  5  6  1  0  0  0
  5 50  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 51  1  0  0  0
  9 10  1  0  0  0
  9 52  1  0  0  0
 10 11  2  0  0  0
 10 18  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 12 13  2  0  0  0
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 13 14  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 17  2  0  0  0
 16 54  1  0  0  0
 17 18  1  0  0  0
 19 22  1  0  0  0
 19 21  2  0  0  0
 19 20  2  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
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 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
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 28 29  2  0  0  0
 28 58  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 30 31  2  0  0  0
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 32 34  1  0  0  0
 32 33  2  0  0  0
 34 39  1  0  0  0
 34 35  1  0  0  0
 35 36  1  0  0  0
 35 62  1  0  0  0
 35 63  1  0  0  0
 36 37  1  0  0  0
 36 64  1  0  0  0
 36 65  1  0  0  0
 37 38  1  0  0  0
 37 40  1  0  0  0
 37 66  1  0  0  0
 38 39  1  0  0  0
 38 67  1  0  0  0
 38 68  1  0  0  0
 39 69  1  0  0  0
 39 70  1  0  0  0
 40 41  2  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
 41 71  1  0  0  0
 42 43  2  0  0  0
 42 72  1  0  0  0
 43 44  1  0  0  0
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 44 45  2  0  0  0
 44 74  1  0  0  0
 45 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3731999

>  <PubChem CID>
90313054

>  <Formula>
C32H30FN7O4S

>  <Molecular Weight>
627.695000

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

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(C=CC(=C1)F)NC2=C(C=NC3=C(C=NN32)S(=O)(=O)NC(=O)NC4=CC=CC=C4)C(=O)N5CCC(CC5)C6=CC=CC=C6

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)F)NC2=C(C=NC3=C(C=NN32)S(=O)(=O)NC(=O)NC4=CC=CC=C4)C(=O)N5CCC(CC5)C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C32H30FN7O4S/c1-21-18-24(33)12-13-27(21)37-29-26(31(41)39-16-14-23(15-17-39)22-8-4-2-5-9-22)19-34-30-28(20-35-40(29)30)45(43,44)38-32(42)36-25-10-6-3-7-11-25/h2-13,18-20,23,37H,14-17H2,1H3,(H2,36,38,42)

>  <InChI Key>
PLAGXBSBVXNYJE-UHFFFAOYSA-N

