
 CHEMBL2402025

 70 75  0  0  0  0  0  0  0  0999 V2000
    7.9050   -0.8399   -6.1691 C   0  0  0  0  0
    8.1024   -0.7372   -4.7479 N   0  0  0  0  0
    7.4921    0.2467   -4.0174 C   0  0  0  0  0
    6.7898    1.1409   -4.4648 O   0  0  0  0  0
    7.7098    0.1311   -2.5500 C   0  0  0  0  0
    9.1086    0.3254   -1.9842 C   0  0  0  0  0
    8.0691    1.3912   -1.7788 C   0  0  0  0  0
    7.1713    1.5003   -0.5674 C   0  0  0  0  0
    6.0477    0.4549   -0.8119 C   0  0  0  0  0
    6.6461   -0.6089   -1.7634 C   0  0  0  0  0
    7.2102   -1.7358   -1.1019 O   0  0  0  0  0
    5.4325   -0.0707    0.3521 O   0  0  0  0  0
    7.9115    1.4911    0.6805 N   0  0  0  0  0
    8.4057    2.6308    1.2741 C   0  0  0  0  0
    8.9507    2.3878    2.4456 N   0  0  0  0  0
    8.8354    1.0251    2.6092 C   0  0  0  0  0
    8.2193    0.4456    1.5095 C   0  0  0  0  0
    7.9652   -0.8628    1.3285 N   0  0  0  0  0
    8.3675   -1.5791    2.4041 C   0  0  0  0  0
    8.9476   -1.1505    3.5385 N   0  0  0  0  0
    9.2038    0.1734    3.6710 C   0  0  0  0  0
    9.8034    0.6722    4.8246 N   0  0  0  0  0
    9.6136   -0.0787    6.0572 C   0  0  0  0  0
   10.7204   -1.1243    6.2746 C   0  0  0  0  0
   12.1461   -0.6085    6.3373 C   0  0  0  0  0
   12.4676    0.6466    6.8762 C   0  0  0  0  0
   13.7921    1.0838    6.9279 C   0  0  0  0  0
   14.8080    0.2556    6.4518 C   0  0  0  0  0
   14.5173   -1.0103    5.9425 C   0  0  0  0  0
   13.1890   -1.4371    5.8877 C   0  0  0  0  0
   16.4885    0.7919    6.5419 S   0  0  0  0  0
   17.3109   -0.3373    6.9202 O   0  0  0  0  0
   16.7751    1.5723    5.3596 O   0  0  0  0  0
   16.5453    1.8096    7.7947 O   0  0  0  0  0
    8.1624   -2.9841    2.3141 C   0  0  0  0  0
    8.0250   -4.1765    2.2312 C   0  0  0  0  0
    7.9138   -5.5959    2.1205 C   0  0  0  0  0
    7.2482   -6.3318    3.1034 C   0  0  0  0  0
    7.1692   -7.7222    2.9998 C   0  0  0  0  0
    7.7544   -8.3764    1.9153 C   0  0  0  0  0
    8.4149   -7.6422    0.9307 C   0  0  0  0  0
    8.4938   -6.2524    1.0322 C   0  0  0  0  0
    8.5450   -1.6360   -6.5560 H   0  0  0  0  0
    8.1602    0.1116   -6.6433 H   0  0  0  0  0
    6.8556   -1.0738   -6.3682 H   0  0  0  0  0
    8.5543   -1.4973   -4.2538 H   0  0  0  0  0
    9.9149    0.5461   -2.6789 H   0  0  0  0  0
    9.4368   -0.2781   -1.1479 H   0  0  0  0  0
    8.1666    2.3236   -2.3235 H   0  0  0  0  0
    6.6796    2.4836   -0.5905 H   0  0  0  0  0
    5.2600    0.9738   -1.3752 H   0  0  0  0  0
    5.8571   -0.9985   -2.4157 H   0  0  0  0  0
    7.7144   -1.4266   -0.3239 H   0  0  0  0  0
    5.9580   -0.8442    0.6383 H   0  0  0  0  0
    8.3272    3.6078    0.8125 H   0  0  0  0  0
    9.6949    1.6822    4.8843 H   0  0  0  0  0
    8.6301   -0.5662    6.0812 H   0  0  0  0  0
    9.6038    0.6292    6.8938 H   0  0  0  0  0
   10.6534   -1.8761    5.4784 H   0  0  0  0  0
   10.5206   -1.6499    7.2171 H   0  0  0  0  0
   11.6933    1.3090    7.2529 H   0  0  0  0  0
   14.0166    2.0674    7.3327 H   0  0  0  0  0
   15.3107   -1.6636    5.5869 H   0  0  0  0  0
   12.9671   -2.4232    5.4827 H   0  0  0  0  0
   17.4860    2.0213    7.9648 H   0  0  0  0  0
    6.7933   -5.8310    3.9545 H   0  0  0  0  0
    6.6545   -8.2956    3.7665 H   0  0  0  0  0
    7.6966   -9.4592    1.8378 H   0  0  0  0  0
    8.8713   -8.1509    0.0857 H   0  0  0  0  0
    9.0131   -5.6871    0.2621 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  2 46  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 10  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 47  1  0  0  0
  6 48  1  0  0  0
  7  8  1  0  0  0
  7 49  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 50  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 51  1  0  0  0
 10 11  1  0  0  0
 10 52  1  0  0  0
 11 53  1  0  0  0
 12 54  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
 14 55  1  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 35  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 23 58  1  0  0  0
 24 25  1  0  0  0
 24 59  1  0  0  0
 24 60  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 61  1  0  0  0
 27 28  2  0  0  0
 27 62  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 63  1  0  0  0
 30 64  1  0  0  0
 31 34  1  0  0  0
 31 33  2  0  0  0
 31 32  2  0  0  0
 34 65  1  0  0  0
 35 36  3  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 66  1  0  0  0
 39 40  2  0  0  0
 39 67  1  0  0  0
 40 41  1  0  0  0
 40 68  1  0  0  0
 41 42  2  0  0  0
 41 69  1  0  0  0
 42 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2402025

>  <PubChem CID>
71764238

>  <Formula>
C29H28N6O6S

>  <Molecular Weight>
588.639000

>  <IUPAC Name>
4-[2-[[9-[(1S,2R,3S,4R,5S)-2,3-dihydroxy-1-(methylcarbamoyl)-4-bicyclo[3.1.0]hexanyl]-2-(2-phenylethynyl)purin-6-yl]amino]ethyl]benzenesulfonic acid

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CNC(=O)C12CC1C(C(C2O)O)N3C=NC4=C3N=C(N=C4NCCC5=CC=C(C=C5)S(=O)(=O)O)C#CC6=CC=CC=C6

>  <Isomeric SMILES>
CNC(=O)[C@@]12C[C@@H]1[C@H]([C@@H]([C@@H]2O)O)N3C=NC4=C3N=C(N=C4NCCC5=CC=C(C=C5)S(=O)(=O)O)C#CC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C29H28N6O6S/c1-30-28(38)29-15-20(29)23(24(36)25(29)37)35-16-32-22-26(31-14-13-18-7-10-19(11-8-18)42(39,40)41)33-21(34-27(22)35)12-9-17-5-3-2-4-6-17/h2-8,10-11,16,20,23-25,36-37H,13-15H2,1H3,(H,30,38)(H,31,33,34)(H,39,40,41)/t20-,23-,24+,25+,29+/m1/s1

>  <InChI Key>
CWXDUDVELGRJRG-YUBGWGQWSA-N

