
 CHEMBL257785

 74 78  0  0  0  0  0  0  0  0999 V2000
    2.1714    1.5278   -2.6199 C   0  0  0  0  0
    3.2912    1.8616   -1.7757 N   0  0  0  0  0
    4.5770    1.5207   -2.1049 C   0  0  0  0  0
    4.9312    0.9652   -3.1335 O   0  0  0  0  0
    5.5931    1.9459   -1.1025 C   0  0  0  0  0
    5.5252    1.4220    0.3217 C   0  0  0  0  0
    6.5813    0.9009   -0.6166 C   0  0  0  0  0
    7.9967    1.4617   -0.6946 C   0  0  0  0  0
    7.8306    2.6682   -1.6647 C   0  0  0  0  0
    6.3946    3.1846   -1.4349 C   0  0  0  0  0
    6.4025    4.1132   -0.3473 O   0  0  0  0  0
    8.8004    3.7000   -1.5594 O   0  0  0  0  0
    8.5677    1.6288    0.6308 N   0  0  0  0  0
    9.0547    2.7459    1.2503 C   0  0  0  0  0
    9.4814    2.4999    2.4742 N   0  0  0  0  0
    9.2711    1.1532    2.6587 C   0  0  0  0  0
    8.7291    0.5870    1.5168 C   0  0  0  0  0
    8.4159   -0.7043    1.3224 N   0  0  0  0  0
    8.6846   -1.4274    2.4251 C   0  0  0  0  0
    9.2053   -1.0188    3.5982 N   0  0  0  0  0
    9.5115    0.2934    3.7508 C   0  0  0  0  0
   10.0433    0.7559    4.9594 N   0  0  0  0  0
   10.8004   -0.2385    5.6972 C   0  0  0  0  0
   11.3286    0.3632    6.9787 C   0  0  0  0  0
   12.7071    0.4167    7.2308 C   0  0  0  0  0
   13.1788    0.9423    8.4340 C   0  0  0  0  0
   12.2912    1.4191    9.3966 C   0  0  0  0  0
   10.9189    1.3720    9.1550 C   0  0  0  0  0
   10.4408    0.8461    7.9538 C   0  0  0  0  0
   14.8728    0.9946    8.7349 Cl  0  0  0  0  0
    8.5008   -2.8348    2.3033 C   0  0  0  0  0
    8.4521   -4.0180    2.1845 C   0  0  0  0  0
    8.3930   -5.4536    2.0404 C   0  0  0  0  0
    7.1458   -5.8757    1.2609 C   0  0  0  0  0
    7.0582   -7.3919    1.1292 C   0  0  0  0  0
    5.8062   -7.7938    0.3803 C   0  0  0  0  0
    4.7418   -8.0006    0.9548 O   0  0  0  0  0
    5.9682   -7.8745   -0.9833 N   0  0  0  0  0
    4.8838   -8.2751   -1.8626 C   0  0  0  0  0
    4.0091   -7.0903   -2.2957 C   0  0  0  0  0
    2.9894   -7.4905   -3.2658 N   0  0  0  0  0
    1.6673    0.6579   -2.1920 H   0  0  0  0  0
    2.4926    1.3026   -3.6398 H   0  0  0  0  0
    1.4842    2.3774   -2.6274 H   0  0  0  0  0
    3.1049    2.2473   -0.8605 H   0  0  0  0  0
    4.7327    0.7307    0.5932 H   0  0  0  0  0
    5.8213    2.0669    1.1414 H   0  0  0  0  0
    6.5029   -0.1177   -0.9775 H   0  0  0  0  0
    8.6550    0.7352   -1.1907 H   0  0  0  0  0
    7.8821    2.2735   -2.6884 H   0  0  0  0  0
    6.0267    3.7144   -2.3201 H   0  0  0  0  0
    5.4793    4.3857   -0.1988 H   0  0  0  0  0
    8.3432    4.4558   -1.1361 H   0  0  0  0  0
    9.0846    3.7231    0.7916 H   0  0  0  0  0
   10.5073    1.6516    4.8240 H   0  0  0  0  0
   11.6336   -0.6112    5.0875 H   0  0  0  0  0
   10.1760   -1.0998    5.9686 H   0  0  0  0  0
   13.4137    0.0437    6.4934 H   0  0  0  0  0
   12.6606    1.8260   10.3338 H   0  0  0  0  0
   10.2204    1.7423    9.9010 H   0  0  0  0  0
    9.3673    0.8109    7.7715 H   0  0  0  0  0
    8.3871   -5.9273    3.0291 H   0  0  0  0  0
    9.2886   -5.8146    1.5213 H   0  0  0  0  0
    7.1507   -5.4143    0.2645 H   0  0  0  0  0
    6.2451   -5.5003    1.7650 H   0  0  0  0  0
    7.0317   -7.8708    2.1149 H   0  0  0  0  0
    7.9388   -7.7867    0.6088 H   0  0  0  0  0
    6.8527   -7.6125   -1.3978 H   0  0  0  0  0
    4.2723   -9.0306   -1.3559 H   0  0  0  0  0
    5.3476   -8.7460   -2.7364 H   0  0  0  0  0
    4.6367   -6.3099   -2.7419 H   0  0  0  0  0
    3.5200   -6.6479   -1.4210 H   0  0  0  0  0
    3.4308   -7.8174   -4.1237 H   0  0  0  0  0
    2.4306   -6.6770   -3.5207 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  2 45  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 46  1  0  0  0
  6 47  1  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 49  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 50  1  0  0  0
 10 11  1  0  0  0
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 11 52  1  0  0  0
 12 53  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
 14 54  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 31  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 23 24  1  0  0  0
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 23 57  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 28 29  2  0  0  0
 28 60  1  0  0  0
 29 61  1  0  0  0
 31 32  3  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 62  1  0  0  0
 33 63  1  0  0  0
 34 35  1  0  0  0
 34 64  1  0  0  0
 34 65  1  0  0  0
 35 36  1  0  0  0
 35 66  1  0  0  0
 35 67  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 39  1  0  0  0
 38 68  1  0  0  0
 39 40  1  0  0  0
 39 69  1  0  0  0
 39 70  1  0  0  0
 40 41  1  0  0  0
 40 71  1  0  0  0
 40 72  1  0  0  0
 41 73  1  0  0  0
 41 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL257785

>  <PubChem CID>
44448982

>  <Formula>
C28H33ClN8O4

>  <Molecular Weight>
581.074000

>  <IUPAC Name>
(1S,2R,3S,4R,5S)-4-[2-[6-(2-aminoethylamino)-6-oxohex-1-ynyl]-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

>  <XlogP>
0.4

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
9

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

>  <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#CCCCC(=O)NCCN

>  <InChI Std. ID>
InChI=1S/C28H33ClN8O4/c1-31-27(41)28-13-18(28)22(23(39)24(28)40)37-15-34-21-25(33-14-16-6-5-7-17(29)12-16)35-19(36-26(21)37)8-3-2-4-9-20(38)32-11-10-30/h5-7,12,15,18,22-24,39-40H,2,4,9-11,13-14,30H2,1H3,(H,31,41)(H,32,38)(H,33,35,36)/t18-,22-,23+,24+,28+/m1/s1

>  <InChI Key>
YREVRKNBIMSBSA-JIGPFOKVSA-N

