
 CHEMBL3098242

 64 68  0  0  0  0  0  0  0  0999 V2000
    8.0241   -1.4609    0.7754 C   0  0  0  0  0
    6.6781   -0.7924    0.5270 C   0  0  0  0  0
    6.8356    0.7234    0.4618 C   0  0  0  0  0
    5.2317    1.5302    0.1372 S   0  0  0  0  0
    5.7481    3.2357    0.1130 C   0  0  0  0  0
    7.0642    3.4879    0.2179 N   0  0  0  0  0
    7.3253    4.7986    0.2095 C   0  0  0  0  0
    6.4229    5.8357    0.1063 C   0  0  0  0  0
    5.0722    5.4863   -0.0290 C   0  0  0  0  0
    4.7668    4.1558   -0.0162 N   0  0  0  0  0
    4.0674    6.4470   -0.1925 N   0  0  0  0  0
    2.6836    6.0581   -0.4155 C   0  0  0  0  0
    1.7486    6.9201   -1.2090 C   0  0  0  0  0
    2.2270    5.6131   -1.7921 C   0  0  0  0  0
    1.2661    4.4598   -1.9565 C   0  0  0  0  0
    1.3658    3.2944   -1.1761 C   0  0  0  0  0
    0.4855    2.2309   -1.3588 C   0  0  0  0  0
   -0.5020    2.2974   -2.3308 C   0  0  0  0  0
   -0.6200    3.4266   -3.1300 C   0  0  0  0  0
    0.2576    4.4993   -2.9398 C   0  0  0  0  0
   -1.3451    1.2716   -2.5111 F   0  0  0  0  0
    0.5994    1.1410   -0.5873 F   0  0  0  0  0
    7.1016    7.0284    0.1365 N   0  0  0  0  0
    8.4019    6.7613    0.2413 N   0  0  0  0  0
    8.5413    5.4160    0.2684 N   0  0  0  0  0
    9.8298    4.7735    0.2609 C   0  0  0  0  0
   10.9681    5.5340   -0.4310 C   0  0  0  0  0
   12.1722    4.7019    0.0134 C   0  0  0  0  0
   11.9174    4.5052    1.5220 C   0  0  0  0  0
   10.3767    4.4728    1.6546 C   0  0  0  0  0
    9.9369    3.2502    2.0525 F   0  0  0  0  0
   12.6107    3.3319    1.9638 O   0  0  0  0  0
   12.5684    3.1703    3.3901 C   0  0  0  0  0
   13.3854    1.9344    3.7550 C   0  0  0  0  0
   14.7597    2.1516    3.4386 O   0  0  0  0  0
   12.1754    3.4431   -0.6631 O   0  0  0  0  0
   11.1398    6.8628    0.0623 O   0  0  0  0  0
    7.9090   -2.5484    0.8068 H   0  0  0  0  0
    8.4529   -1.1359    1.7288 H   0  0  0  0  0
    8.7355   -1.2171   -0.0203 H   0  0  0  0  0
    5.9890   -1.0723    1.3327 H   0  0  0  0  0
    6.2625   -1.1748   -0.4130 H   0  0  0  0  0
    7.5365    0.9822   -0.3395 H   0  0  0  0  0
    7.2384    1.0933    1.4113 H   0  0  0  0  0
    4.3608    7.4142   -0.1116 H   0  0  0  0  0
    2.2524    5.5693    0.4551 H   0  0  0  0  0
    2.1300    7.8353   -1.6459 H   0  0  0  0  0
    0.7230    6.9924   -0.8638 H   0  0  0  0  0
    2.9725    5.6931   -2.5819 H   0  0  0  0  0
    2.1410    3.2036   -0.4188 H   0  0  0  0  0
   -1.3884    3.4661   -3.8957 H   0  0  0  0  0
    0.1642    5.3784   -3.5757 H   0  0  0  0  0
    9.6803    3.8196   -0.2650 H   0  0  0  0  0
   10.8435    5.5585   -1.5183 H   0  0  0  0  0
   13.1324    5.1960   -0.1655 H   0  0  0  0  0
   12.3065    5.3848    2.0524 H   0  0  0  0  0
   10.0464    5.2036    2.4013 H   0  0  0  0  0
   11.5366    3.0415    3.7279 H   0  0  0  0  0
   13.0042    4.0591    3.8596 H   0  0  0  0  0
   13.0484    1.0587    3.1911 H   0  0  0  0  0
   13.3117    1.7218    4.8250 H   0  0  0  0  0
   14.7744    2.4512    2.5108 H   0  0  0  0  0
   12.6653    2.8309   -0.0755 H   0  0  0  0  0
   10.3179    7.3606   -0.1382 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 25  1  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 51  1  0  0  0
 20 52  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 26 30  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
 27 37  1  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
 28 36  1  0  0  0
 28 55  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 29 56  1  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 58  1  0  0  0
 33 59  1  0  0  0
 34 35  1  0  0  0
 34 60  1  0  0  0
 34 61  1  0  0  0
 35 62  1  0  0  0
 36 63  1  0  0  0
 37 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3098242

>  <PubChem CID>
71607632

>  <Formula>
C23H27F3N6O4S

>  <Molecular Weight>
540.562000

>  <IUPAC Name>
(1S,2S,3S,4S,5R)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4-fluoro-5-(2-hydroxyethoxy)cyclopentane-1,2-diol

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC(=C(C=C4)F)F)N=NN2C5C(C(C(C5F)OCCO)O)O

>  <Isomeric SMILES>
CCCSC1=NC2=C(C(=N1)N[C@@H]3C[C@H]3C4=CC(=C(C=C4)F)F)N=NN2[C@H]5[C@@H]([C@@H]([C@H]([C@H]5F)OCCO)O)O

>  <InChI Std. ID>
InChI=1S/C23H27F3N6O4S/c1-2-7-37-23-28-21(27-14-9-11(14)10-3-4-12(24)13(25)8-10)16-22(29-23)32(31-30-16)17-15(26)20(36-6-5-33)19(35)18(17)34/h3-4,8,11,14-15,17-20,33-35H,2,5-7,9H2,1H3,(H,27,28,29)/t11-,14+,15-,17+,18-,19-,20-/m0/s1

>  <InChI Key>
ADSXXBQAMBPANE-DFTGYOLMSA-N

