
 CHEMBL3731438

 71 75  0  0  0  0  0  0  0  0999 V2000
    8.7512    4.1090   -6.3934 C   0  0  0  0  0
    7.7232    4.4958   -5.3491 C   0  0  0  0  0
    7.6388    5.9299   -5.1858 N   0  0  0  0  0
    6.8676    6.6326   -4.3095 C   0  0  0  0  0
    6.9574    7.8544   -4.2743 O   0  0  0  0  0
    6.0188    5.9013   -3.5027 N   0  0  0  0  0
    5.1275    6.5129   -2.2499 S   0  0  0  0  0
    4.4316    7.7186   -2.6356 O   0  0  0  0  0
    4.4046    5.3742   -1.7170 O   0  0  0  0  0
    6.1128    6.9663   -0.9372 C   0  0  0  0  0
    7.4834    6.9844   -0.8222 C   0  0  0  0  0
    8.5002    6.7874   -1.7059 N   0  0  0  0  0
    9.6858    6.7373   -1.1835 C   0  0  0  0  0
   10.0415    6.7017    0.2626 C   0  0  0  0  0
    9.0531    7.1572    1.0812 C   0  0  0  0  0
    7.7454    7.2775    0.5219 N   0  0  0  0  0
    6.5951    7.5826    1.2001 N   0  0  0  0  0
    5.6224    7.3693    0.3104 C   0  0  0  0  0
    9.1000    7.4132    2.4609 N   0  0  0  0  0
   10.0391    8.2622    3.1120 C   0  0  0  0  0
   10.2419    8.1299    4.5043 C   0  0  0  0  0
   11.2757    8.8536    5.1229 C   0  0  0  0  0
   12.0633    9.7248    4.3805 C   0  0  0  0  0
   11.8184    9.9305    3.0330 C   0  0  0  0  0
   10.7937    9.2190    2.4072 C   0  0  0  0  0
   13.0733   10.3735    4.9754 F   0  0  0  0  0
    9.4339    7.1668    5.3291 C   0  0  0  0  0
   11.3967    6.2285    0.7015 C   0  0  0  0  0
   11.9950    6.8004    1.6107 O   0  0  0  0  0
   11.9899    5.1068    0.0804 N   0  0  0  0  0
   11.2651    4.1676   -0.7779 C   0  0  0  0  0
   12.1546    3.1481   -1.4929 C   0  0  0  0  0
   13.1148    2.4242   -0.5418 C   0  0  0  0  0
   13.9561    3.5240    0.1272 C   0  0  0  0  0
   13.0918    4.5343    0.8708 C   0  0  0  0  0
   12.4754    1.4449    0.4406 C   0  0  0  0  0
   11.1106    1.1126    0.4160 C   0  0  0  0  0
   10.5559    0.2372    1.3526 C   0  0  0  0  0
   11.3645   -0.3620    2.3096 C   0  0  0  0  0
   12.7290   -0.0932    2.3217 C   0  0  0  0  0
   13.2787    0.7975    1.3949 C   0  0  0  0  0
    8.7913    3.0215   -6.5061 H   0  0  0  0  0
    9.7484    4.4617   -6.1095 H   0  0  0  0  0
    8.5066    4.5477   -7.3663 H   0  0  0  0  0
    7.9836    4.0568   -4.3800 H   0  0  0  0  0
    6.7318    4.1269   -5.6329 H   0  0  0  0  0
    8.2374    6.5326   -5.7372 H   0  0  0  0  0
    5.9921    4.8949   -3.5504 H   0  0  0  0  0
   10.5441    6.7125   -1.8764 H   0  0  0  0  0
    4.5895    7.5013    0.6136 H   0  0  0  0  0
    8.1592    7.6219    2.8219 H   0  0  0  0  0
   11.4946    8.7269    6.1789 H   0  0  0  0  0
   12.4457   10.6105    2.4670 H   0  0  0  0  0
   10.6400    9.3758    1.3443 H   0  0  0  0  0
    9.6008    7.3242    6.4004 H   0  0  0  0  0
    9.7100    6.1360    5.0882 H   0  0  0  0  0
    8.3633    7.3113    5.1508 H   0  0  0  0  0
   10.7436    4.6978   -1.5696 H   0  0  0  0  0
   10.4936    3.6985   -0.1622 H   0  0  0  0  0
   11.5405    2.4387   -2.0592 H   0  0  0  0  0
   12.7536    3.6839   -2.2440 H   0  0  0  0  0
   13.7891    1.8188   -1.1639 H   0  0  0  0  0
   14.7033    3.1103    0.8127 H   0  0  0  0  0
   14.5239    4.0560   -0.6488 H   0  0  0  0  0
   12.6468    4.0722    1.7612 H   0  0  0  0  0
   13.7454    5.3414    1.2233 H   0  0  0  0  0
   10.4351    1.5217   -0.3279 H   0  0  0  0  0
    9.4904    0.0225    1.3278 H   0  0  0  0  0
   10.9340   -1.0461    3.0354 H   0  0  0  0  0
   13.3696   -0.5775    3.0539 H   0  0  0  0  0
   14.3519    0.9728    1.4271 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  2 45  1  0  0  0
  2 46  1  0  0  0
  3  4  1  0  0  0
  3 47  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 48  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
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 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
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 18 50  1  0  0  0
 19 20  1  0  0  0
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 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
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 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 53  1  0  0  0
 25 54  1  0  0  0
 27 55  1  0  0  0
 27 56  1  0  0  0
 27 57  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 58  1  0  0  0
 31 59  1  0  0  0
 32 33  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
 33 34  1  0  0  0
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 33 62  1  0  0  0
 34 35  1  0  0  0
 34 63  1  0  0  0
 34 64  1  0  0  0
 35 65  1  0  0  0
 35 66  1  0  0  0
 36 37  2  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 67  1  0  0  0
 38 39  2  0  0  0
 38 68  1  0  0  0
 39 40  1  0  0  0
 39 69  1  0  0  0
 40 41  2  0  0  0
 40 70  1  0  0  0
 41 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3731438

>  <PubChem CID>
90312312

>  <Formula>
C28H30FN7O4S

>  <Molecular Weight>
579.651000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C28H30FN7O4S/c1-3-30-28(38)34-41(39,40)24-17-32-36-25(33-23-10-9-21(29)15-18(23)2)22(16-31-26(24)36)27(37)35-13-11-20(12-14-35)19-7-5-4-6-8-19/h4-10,15-17,20,33H,3,11-14H2,1-2H3,(H2,30,34,38)

>  <InChI Key>
FYLJRLSNUYZMFA-UHFFFAOYSA-N

