
 CHEMBL2402023

 63 68  0  0  0  0  0  0  0  0999 V2000
    0.1351    0.4839   -2.5645 C   0  0  0  0  0
   -0.9683    0.8609   -1.6090 C   0  0  0  0  0
    0.3929    1.4850   -1.4707 C   0  0  0  0  0
    0.9719    1.0672   -0.1445 C   0  0  0  0  0
   -0.2634    0.6715    0.7044 C   0  0  0  0  0
   -1.2354    0.0619   -0.3440 C   0  0  0  0  0
   -2.6302    0.0017    0.0439 N   0  0  0  0  0
   -3.3404   -1.1509    0.2530 C   0  0  0  0  0
   -4.5895   -0.9055    0.5829 N   0  0  0  0  0
   -4.7062    0.4720    0.5753 C   0  0  0  0  0
   -3.4873    1.0496    0.2497 C   0  0  0  0  0
   -3.2006    2.3604    0.1641 N   0  0  0  0  0
   -4.2924    3.1007    0.4441 C   0  0  0  0  0
   -5.5328    2.6864    0.7693 N   0  0  0  0  0
   -5.7801    1.3537    0.8361 C   0  0  0  0  0
   -7.0883    1.0063    1.1562 N   0  0  0  0  0
   -7.3603   -0.2520    1.8375 C   0  0  0  0  0
   -6.8811   -0.2333    3.2934 C   0  0  0  0  0
   -7.0925   -1.5653    3.9724 C   0  0  0  0  0
   -6.0632   -2.5192    3.9775 C   0  0  0  0  0
   -6.2484   -3.7571    4.5935 C   0  0  0  0  0
   -7.4721   -4.0422    5.2021 C   0  0  0  0  0
   -8.5144   -3.1124    5.1885 C   0  0  0  0  0
   -8.3207   -1.8735    4.5754 C   0  0  0  0  0
   -7.7277   -5.6200    5.9606 S   0  0  0  0  0
   -7.1954   -5.5558    7.3020 O   0  0  0  0  0
   -9.0884   -6.0340    5.6919 O   0  0  0  0  0
   -6.8133   -6.6457    5.1135 O   0  0  0  0  0
   -4.1014    4.5134    0.4194 C   0  0  0  0  0
   -3.9549    5.7046    0.4119 C   0  0  0  0  0
   -3.8038    7.1275    0.4143 C   0  0  0  0  0
   -4.4444    7.8942    1.3908 C   0  0  0  0  0
   -4.3094    9.2839    1.3888 C   0  0  0  0  0
   -3.5338    9.9076    0.4118 C   0  0  0  0  0
   -2.8910    9.1434   -0.5623 C   0  0  0  0  0
   -3.0250    7.7533   -0.5615 C   0  0  0  0  0
   -0.7378    1.8528    1.3712 O   0  0  0  0  0
    1.6847    2.1428    0.4437 O   0  0  0  0  0
    0.5908   -0.4971   -2.4915 H   0  0  0  0  0
    0.0746    0.8571   -3.5820 H   0  0  0  0  0
   -1.7803    1.4791   -1.9673 H   0  0  0  0  0
    0.5150    2.5312   -1.7150 H   0  0  0  0  0
    1.6492    0.2167   -0.2773 H   0  0  0  0  0
   -0.0000   -0.0459    1.4876 H   0  0  0  0  0
   -0.9193   -0.9727   -0.5385 H   0  0  0  0  0
   -2.9053   -2.1375    0.1494 H   0  0  0  0  0
   -7.5696    1.8246    1.5168 H   0  0  0  0  0
   -6.9500   -1.1029    1.2836 H   0  0  0  0  0
   -8.4473   -0.4015    1.8253 H   0  0  0  0  0
   -7.4099    0.5503    3.8518 H   0  0  0  0  0
   -5.8190    0.0344    3.3550 H   0  0  0  0  0
   -5.1105   -2.2978    3.4980 H   0  0  0  0  0
   -5.4390   -4.4831    4.5992 H   0  0  0  0  0
   -9.4712   -3.3432    5.6519 H   0  0  0  0  0
   -9.1333   -1.1494    4.5710 H   0  0  0  0  0
   -7.3954   -7.3797    4.8233 H   0  0  0  0  0
   -5.0530    7.4161    2.1547 H   0  0  0  0  0
   -4.8106    9.8790    2.1478 H   0  0  0  0  0
   -3.4310   10.9899    0.4091 H   0  0  0  0  0
   -2.2868    9.6303   -1.3235 H   0  0  0  0  0
   -2.5219    7.1663   -1.3258 H   0  0  0  0  0
   -1.3735    2.3136    0.7827 H   0  0  0  0  0
    1.0583    2.5599    1.0715 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  2  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 29  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 21 22  2  0  0  0
 21 53  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 54  1  0  0  0
 24 55  1  0  0  0
 25 28  1  0  0  0
 25 27  2  0  0  0
 25 26  2  0  0  0
 28 56  1  0  0  0
 29 30  3  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 57  1  0  0  0
 33 34  2  0  0  0
 33 58  1  0  0  0
 34 35  1  0  0  0
 34 59  1  0  0  0
 35 36  2  0  0  0
 35 60  1  0  0  0
 36 61  1  0  0  0
 37 62  1  0  0  0
 38 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2402023

>  <PubChem CID>
71764236

>  <Formula>
C27H25N5O5S

>  <Molecular Weight>
531.587000

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

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1C2C1C(C(C2N3C=NC4=C3N=C(N=C4NCCC5=CC=C(C=C5)S(=O)(=O)O)C#CC6=CC=CC=C6)O)O

>  <Isomeric SMILES>
C1[C@H]2[C@@H]1[C@H]([C@H]([C@@H]2N3C=NC4=C3N=C(N=C4NCCC5=CC=C(C=C5)S(=O)(=O)O)C#CC6=CC=CC=C6)O)O

>  <InChI Std. ID>
InChI=1S/C27H25N5O5S/c33-24-20-14-19(20)23(25(24)34)32-15-29-22-26(28-13-12-17-6-9-18(10-7-17)38(35,36)37)30-21(31-27(22)32)11-8-16-4-2-1-3-5-16/h1-7,9-10,15,19-20,23-25,33-34H,12-14H2,(H,28,30,31)(H,35,36,37)/t19-,20+,23+,24+,25-/m0/s1

>  <InChI Key>
ODDDHQVHKBFNES-IRYUZJHDSA-N

