
 733750-99-7

 59 62  0  0  0  0  0  0  0  0999 V2000
    0.4391    0.4948   -1.4831 C   0  0  0  0  0
    0.7220    1.5315   -0.3941 C   0  0  0  0  0
   -0.2874    1.3917    0.7476 C   0  0  0  0  0
    2.1400    1.4475    0.0704 C   0  0  0  0  0
    2.5511    0.6131    1.0347 N   0  0  0  0  0
    3.9239    0.8443    1.0979 O   0  0  0  0  0
    4.2029    1.7887    0.1522 C   0  0  0  0  0
    3.1392    2.1970   -0.5028 N   0  0  0  0  0
    5.6381    2.1677   -0.0021 C   0  0  0  0  0
    6.0192    2.3584   -1.4759 C   0  0  0  0  0
    5.5480    3.6988   -2.0363 C   0  0  0  0  0
    6.0561    4.7873   -1.1755 N   0  0  0  0  0
    5.5102    4.7075    0.1909 C   0  0  0  0  0
    5.9902    3.4048    0.8352 C   0  0  0  0  0
    5.8205    6.0407   -1.7925 C   0  0  0  0  0
    6.6218    6.5066   -2.8266 C   0  0  0  0  0
    6.2053    7.5881   -3.5910 C   0  0  0  0  0
    5.0966    8.2636   -3.2281 N   0  0  0  0  0
    4.4277    7.8247   -2.1532 C   0  0  0  0  0
    4.7232    6.7352   -1.4335 N   0  0  0  0  0
    6.9277    7.9969   -4.7428 N   0  0  0  0  0
    6.5657    8.9707   -5.7089 C   0  0  0  0  0
    6.9774    8.7802   -7.0415 C   0  0  0  0  0
    6.6794    9.6882   -8.0517 C   0  0  0  0  0
    5.9508   10.8303   -7.7285 C   0  0  0  0  0
    5.5591   11.0736   -6.4093 C   0  0  0  0  0
    5.8776   10.1495   -5.4051 C   0  0  0  0  0
    5.5779   12.0074   -9.0045 S   0  0  0  0  0
    4.8098   13.0807   -8.4023 O   0  0  0  0  0
    6.8215   12.2752   -9.7005 O   0  0  0  0  0
    4.4987   11.1312  -10.1064 C   0  0  0  0  0
    7.6608    7.6687   -7.3578 F   0  0  0  0  0
    7.8626    5.8573   -3.1213 N   0  0  0  0  0
    7.9680    5.3493   -4.2500 O   0  0  0  0  0
    8.7577    5.8949   -2.2685 O   0  0  0  0  0
    1.1156    0.6276   -2.3349 H   0  0  0  0  0
   -0.5876    0.5875   -1.8534 H   0  0  0  0  0
    0.5739   -0.5266   -1.1094 H   0  0  0  0  0
    0.5769    2.5261   -0.8361 H   0  0  0  0  0
   -0.2325    0.4032    1.2179 H   0  0  0  0  0
   -1.3101    1.5289    0.3799 H   0  0  0  0  0
   -0.1065    2.1420    1.5251 H   0  0  0  0  0
    6.2316    1.3257    0.3800 H   0  0  0  0  0
    5.6228    1.5426   -2.0929 H   0  0  0  0  0
    7.1134    2.3148   -1.5595 H   0  0  0  0  0
    5.9327    3.7858   -3.0594 H   0  0  0  0  0
    4.4541    3.7392   -2.1059 H   0  0  0  0  0
    5.8787    5.5459    0.7959 H   0  0  0  0  0
    4.4133    4.7457    0.1922 H   0  0  0  0  0
    7.0827    3.4508    0.9389 H   0  0  0  0  0
    5.5795    3.3209    1.8487 H   0  0  0  0  0
    3.5565    8.3951   -1.8482 H   0  0  0  0  0
    7.3247    7.1858   -5.2306 H   0  0  0  0  0
    7.0299    9.4966   -9.0611 H   0  0  0  0  0
    5.0209   11.9821   -6.1438 H   0  0  0  0  0
    5.5870   10.3742   -4.3822 H   0  0  0  0  0
    5.0288   10.2760  -10.5294 H   0  0  0  0  0
    4.2104   11.8149  -10.9084 H   0  0  0  0  0
    3.6116   10.8081   -9.5587 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 13 49  1  0  0  0
 14 50  1  0  0  0
 14 51  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 52  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 32  1  0  0  0
 24 25  2  0  0  0
 24 54  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 55  1  0  0  0
 27 56  1  0  0  0
 28 31  1  0  0  0
 28 30  2  0  0  0
 28 29  2  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
M  CHG  2  33   1  35  -1
M  END

>  <Chemical Name>
733750-99-7

>  <PubChem CID>
24939268

>  <Formula>
C21H24FN7O5S

>  <Molecular Weight>
505.525000

>  <IUPAC Name>
N-(2-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(C)C1=NOC(=N1)C2CCN(CC2)C3=C(C(=NC=N3)NC4=C(C=C(C=C4)S(=O)(=O)C)F)[N+](=O)[O-]

>  <Isomeric SMILES>
CC(C)C1=NOC(=N1)C2CCN(CC2)C3=C(C(=NC=N3)NC4=C(C=C(C=C4)S(=O)(=O)C)F)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C21H24FN7O5S/c1-12(2)18-26-21(34-27-18)13-6-8-28(9-7-13)20-17(29(30)31)19(23-11-24-20)25-16-5-4-14(10-15(16)22)35(3,32)33/h4-5,10-13H,6-9H2,1-3H3,(H,23,24,25)

>  <InChI Key>
DGBKNTVAKIFYNU-UHFFFAOYSA-N

