
 CHEMBL3731666

 70 74  0  0  0  0  0  0  0  0999 V2000
    1.0784    5.5038    1.4491 C   0  0  0  0  0
    1.3697    4.4324    2.4592 C   0  0  0  0  0
    1.9112    3.1809    2.1123 C   0  0  0  0  0
    2.0349    2.1926    3.1154 C   0  0  0  0  0
    1.6975    2.4590    4.4440 C   0  0  0  0  0
    1.2255    3.7148    4.7807 C   0  0  0  0  0
    1.0585    4.6956    3.8099 C   0  0  0  0  0
    0.9058    3.9821    6.0537 F   0  0  0  0  0
    2.2587    2.8214    0.7700 N   0  0  0  0  0
    3.2003    3.5264   -0.0134 C   0  0  0  0  0
    2.9507    4.0081   -1.2598 C   0  0  0  0  0
    4.1547    4.4544   -2.0130 C   0  0  0  0  0
    5.3516    4.6296   -1.5502 N   0  0  0  0  0
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    6.6081    4.4157    0.6119 C   0  0  0  0  0
    6.2397    3.7393    1.7778 C   0  0  0  0  0
    5.0194    3.2058    1.6955 N   0  0  0  0  0
    4.5283    3.6537    0.4972 N   0  0  0  0  0
    8.0856    5.2386    0.3866 S   0  0  0  0  0
    8.1695    5.5818   -1.0088 O   0  0  0  0  0
    8.0789    6.2511    1.4309 O   0  0  0  0  0
    9.1329    4.0628    0.7610 N   0  0  0  0  0
   10.3336    4.2288    0.3256 C   0  0  0  0  0
   11.4086    3.3930    0.5459 N   0  0  0  0  0
   11.2287    2.1069    1.2024 C   0  0  0  0  0
   12.6236    3.5373   -0.2442 C   0  0  0  0  0
    1.6132    3.9315   -1.9201 C   0  0  0  0  0
    0.9249    2.9227   -1.7578 O   0  0  0  0  0
    1.1902    4.9774   -2.7491 N   0  0  0  0  0
    1.7797    6.3201   -2.8610 C   0  0  0  0  0
    1.7288    6.8105   -4.3129 C   0  0  0  0  0
    0.2780    6.8534   -4.8494 C   0  0  0  0  0
   -0.2743    5.4166   -4.7085 C   0  0  0  0  0
   -0.1773    4.8928   -3.2742 C   0  0  0  0  0
   -0.5978    7.9614   -4.2523 C   0  0  0  0  0
   -1.9956    7.8355   -4.1725 C   0  0  0  0  0
   -2.7933    8.8571   -3.6442 C   0  0  0  0  0
   -2.2143   10.0404   -3.2026 C   0  0  0  0  0
   -0.8396   10.2090   -3.3085 C   0  0  0  0  0
   -0.0446    9.1878   -3.8394 C   0  0  0  0  0
    1.9861    6.0676    1.2178 H   0  0  0  0  0
    0.3237    6.2033    1.8262 H   0  0  0  0  0
    0.6601    5.0743    0.5348 H   0  0  0  0  0
    2.4125    1.2032    2.8735 H   0  0  0  0  0
    1.8054    1.6980    5.2088 H   0  0  0  0  0
    0.6597    5.6598    4.1129 H   0  0  0  0  0
    2.6092    1.8611    0.8318 H   0  0  0  0  0
    3.9992    4.6347   -3.0894 H   0  0  0  0  0
    6.8149    3.6005    2.6866 H   0  0  0  0  0
   10.6176    5.1110   -0.2814 H   0  0  0  0  0
   10.4102    2.1328    1.9295 H   0  0  0  0  0
   12.1346    1.8278    1.7518 H   0  0  0  0  0
   11.0148    1.3278    0.4639 H   0  0  0  0  0
   12.8720    4.5933   -0.3951 H   0  0  0  0  0
   12.4962    3.0664   -1.2242 H   0  0  0  0  0
   13.4774    3.0700    0.2573 H   0  0  0  0  0
    2.8066    6.3577   -2.5066 H   0  0  0  0  0
    1.2124    6.9829   -2.1989 H   0  0  0  0  0
    2.2339    7.7758   -4.4104 H   0  0  0  0  0
    2.3077    6.1167   -4.9394 H   0  0  0  0  0
    0.3279    7.0782   -5.9245 H   0  0  0  0  0
   -1.3025    5.3288   -5.0721 H   0  0  0  0  0
    0.3199    4.7554   -5.3547 H   0  0  0  0  0
   -0.8188    5.4729   -2.6005 H   0  0  0  0  0
   -0.5436    3.8618   -3.2550 H   0  0  0  0  0
   -2.5070    6.9448   -4.5261 H   0  0  0  0  0
   -3.8712    8.7271   -3.5861 H   0  0  0  0  0
   -2.8330   10.8336   -2.7922 H   0  0  0  0  0
   -0.3807   11.1405   -2.9864 H   0  0  0  0  0
    1.0188    9.3890   -3.9263 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  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 44  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 46  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
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 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
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 37 38  2  0  0  0
 37 67  1  0  0  0
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 39 40  2  0  0  0
 39 69  1  0  0  0
 40 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3731666

>  <PubChem CID>
127036715

>  <Formula>
C28H30FN7O3S

>  <Molecular Weight>
563.652000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(C=CC(=C1)F)NC2=C(C=NC3=C(C=NN32)S(=O)(=O)N=CN(C)C)C(=O)N4CCC(CC4)C5=CC=CC=C5

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)F)NC2=C(C=NC3=C(C=NN32)S(=O)(=O)/N=C/N(C)C)C(=O)N4CCC(CC4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C28H30FN7O3S/c1-19-15-22(29)9-10-24(19)33-26-23(28(37)35-13-11-21(12-14-35)20-7-5-4-6-8-20)16-30-27-25(17-31-36(26)27)40(38,39)32-18-34(2)3/h4-10,15-18,21,33H,11-14H2,1-3H3/b32-18+

>  <InChI Key>
QQVWQBOVNHLGMQ-KCSSXMTESA-N

