
 CHEMBL2401955

 67 72  0  0  0  0  0  0  0  0999 V2000
    2.1164    0.8735   -2.4337 C   0  0  0  0  0
    3.2718    1.1289   -1.6117 N   0  0  0  0  0
    4.5505    1.0488   -2.0968 C   0  0  0  0  0
    4.8716    0.7748   -3.2422 O   0  0  0  0  0
    5.5898    1.4207   -1.1005 C   0  0  0  0  0
    5.7413    0.6030    0.1650 C   0  0  0  0  0
    6.7920    0.5061   -0.9147 C   0  0  0  0  0
    8.0769    1.3378   -0.9427 C   0  0  0  0  0
    7.5838    2.6430   -1.6558 C   0  0  0  0  0
    6.1266    2.8273   -1.1910 C   0  0  0  0  0
    6.1265    3.4733    0.0863 O   0  0  0  0  0
    8.3382    3.8271   -1.4461 O   0  0  0  0  0
    8.7101    1.4411    0.3669 N   0  0  0  0  0
    9.4202    2.4983    0.8702 C   0  0  0  0  0
    9.7305    2.3319    2.1359 N   0  0  0  0  0
    9.3563    1.0420    2.4274 C   0  0  0  0  0
    8.7989    0.4384    1.3104 C   0  0  0  0  0
    8.4018   -0.8418    1.2064 N   0  0  0  0  0
    8.5834   -1.4973    2.3703 C   0  0  0  0  0
    9.0364   -1.0199    3.5496 N   0  0  0  0  0
    9.4374    0.2747    3.6108 C   0  0  0  0  0
    9.9091    0.7306    4.8469 N   0  0  0  0  0
    9.6901    2.1420    5.1214 C   0  0  0  0  0
   10.1870    2.4966    6.5035 C   0  0  0  0  0
   11.5398    2.3131    6.8322 C   0  0  0  0  0
   12.0217    2.7190    8.0748 C   0  0  0  0  0
   11.1680    3.3103    9.0037 C   0  0  0  0  0
    9.8212    3.4925    8.6895 C   0  0  0  0  0
    9.3325    3.0886    7.4453 C   0  0  0  0  0
   13.6858    2.5075    8.4575 Cl  0  0  0  0  0
    8.3447   -2.9024    2.3268 C   0  0  0  0  0
    8.2364   -4.1001    2.2671 C   0  0  0  0  0
    8.2125   -5.5261    2.1728 C   0  0  0  0  0
    7.3842   -6.2804    3.0044 C   0  0  0  0  0
    7.4094   -7.6764    2.9081 C   0  0  0  0  0
    8.2603   -8.3216    2.0050 C   0  0  0  0  0
    9.0826   -7.5613    1.1758 C   0  0  0  0  0
    9.0565   -6.1674    1.2586 C   0  0  0  0  0
    6.3911   -8.6489    3.9838 S   0  0  0  0  0
    7.0254   -9.9365    4.1743 O   0  0  0  0  0
    5.9918   -7.8318    5.1075 O   0  0  0  0  0
    5.0445   -8.8911    3.1305 O   0  0  0  0  0
    1.6594   -0.0609   -2.1000 H   0  0  0  0  0
    2.3818    0.8008   -3.4909 H   0  0  0  0  0
    1.4086    1.6934   -2.2867 H   0  0  0  0  0
    3.1300    1.3161   -0.6282 H   0  0  0  0  0
    5.1157   -0.2733    0.3076 H   0  0  0  0  0
    5.9761    1.1073    1.0949 H   0  0  0  0  0
    6.8589   -0.4025   -1.5009 H   0  0  0  0  0
    8.8284    0.8541   -1.5797 H   0  0  0  0  0
    7.5769    2.4450   -2.7357 H   0  0  0  0  0
    5.5728    3.4666   -1.8864 H   0  0  0  0  0
    5.1970    3.5541    0.3646 H   0  0  0  0  0
    7.8878    4.3003   -0.7139 H   0  0  0  0  0
    9.6891    3.3752    0.2993 H   0  0  0  0  0
    9.5887    0.0941    5.5699 H   0  0  0  0  0
    8.6233    2.3845    5.0336 H   0  0  0  0  0
   10.2444    2.7817    4.4268 H   0  0  0  0  0
   12.2138    1.8653    6.1041 H   0  0  0  0  0
   11.5466    3.6360    9.9685 H   0  0  0  0  0
    9.1546    3.9602    9.4098 H   0  0  0  0  0
    8.2832    3.2552    7.2096 H   0  0  0  0  0
    6.7363   -5.7860    3.7247 H   0  0  0  0  0
    8.2917   -9.4080    1.9467 H   0  0  0  0  0
    9.7517   -8.0513    0.4722 H   0  0  0  0  0
    9.7102   -5.5830    0.6135 H   0  0  0  0  0
    4.2857   -8.7001    3.7208 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
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 17 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 31  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  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 62  1  0  0  0
 31 32  3  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 63  1  0  0  0
 35 36  2  0  0  0
 35 39  1  0  0  0
 36 37  1  0  0  0
 36 64  1  0  0  0
 37 38  2  0  0  0
 37 65  1  0  0  0
 38 66  1  0  0  0
 39 42  1  0  0  0
 39 41  2  0  0  0
 39 40  2  0  0  0
 42 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2401955

>  <PubChem CID>
71764235

>  <Formula>
C28H25ClN6O6S

>  <Molecular Weight>
609.054000

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

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CNC(=O)C12CC1C(C(C2O)O)N3C=NC4=C3N=C(N=C4NCC5=CC(=CC=C5)Cl)C#CC6=CC(=CC=C6)S(=O)(=O)O

>  <Isomeric SMILES>
CNC(=O)[C@@]12C[C@@H]1[C@H]([C@@H]([C@@H]2O)O)N3C=NC4=C3N=C(N=C4NCC5=CC(=CC=C5)Cl)C#CC6=CC(=CC=C6)S(=O)(=O)O

>  <InChI Std. ID>
InChI=1S/C28H25ClN6O6S/c1-30-27(38)28-12-19(28)22(23(36)24(28)37)35-14-32-21-25(31-13-16-5-2-6-17(29)10-16)33-20(34-26(21)35)9-8-15-4-3-7-18(11-15)42(39,40)41/h2-7,10-11,14,19,22-24,36-37H,12-13H2,1H3,(H,30,38)(H,31,33,34)(H,39,40,41)/t19-,22-,23+,24+,28+/m1/s1

>  <InChI Key>
ZJYALGSOGMHDQC-WANRRHMFSA-N

