
 CHEMBL573125

 71 75  0  0  0  0  0  0  0  0999 V2000
    7.6772    1.0476   -6.2368 C   0  0  0  0  0
    7.8608    0.9907   -4.8104 N   0  0  0  0  0
    8.5593   -0.0368   -4.2324 C   0  0  0  0  0
    9.0925   -0.9530   -4.8418 O   0  0  0  0  0
    8.5757   -0.0232   -2.7488 C   0  0  0  0  0
    9.9099    0.1128   -2.0304 C   0  0  0  0  0
    8.9148    1.2386   -1.9837 C   0  0  0  0  0
    7.9039    1.4238   -0.8719 C   0  0  0  0  0
    6.7875    0.3767   -1.1697 C   0  0  0  0  0
    7.4309   -0.7251   -2.0464 C   0  0  0  0  0
    7.9003   -1.8151   -1.2647 O   0  0  0  0  0
    6.0981   -0.1344   -0.0441 O   0  0  0  0  0
    8.5190    1.5129    0.4370 N   0  0  0  0  0
    9.0130    2.6788    0.9697 C   0  0  0  0  0
    9.4354    2.5207    2.2038 N   0  0  0  0  0
    9.2422    1.1823    2.4830 C   0  0  0  0  0
    8.6951    0.5428    1.3823 C   0  0  0  0  0
    8.3868   -0.7528    1.2807 N   0  0  0  0  0
    8.6825   -1.4209    2.4041 C   0  0  0  0  0
    9.1886   -0.9359    3.5601 N   0  0  0  0  0
    9.4747    0.3940    3.6367 C   0  0  0  0  0
    9.9912    0.8613    4.8544 N   0  0  0  0  0
    9.5906    2.2082    5.2266 C   0  0  0  0  0
   10.1630    2.5762    6.5772 C   0  0  0  0  0
    9.4130    2.4076    7.7503 C   0  0  0  0  0
    9.9410    2.8038    8.9803 C   0  0  0  0  0
   11.2159    3.3612    9.0608 C   0  0  0  0  0
   11.9770    3.5138    7.9024 C   0  0  0  0  0
   11.4554    3.1174    6.6696 C   0  0  0  0  0
    9.0031    2.6158   10.4115 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
    6.9414   -5.9407    1.9599 C   0  0  0  0  0
    6.2097   -5.4224    0.7110 C   0  0  0  0  0
    4.7587   -5.8962    0.6394 C   0  0  0  0  0
    4.6309   -7.3651    0.3126 C   0  0  0  0  0
    5.5493   -8.1048   -0.0087 O   0  0  0  0  0
    3.3233   -7.7398    0.4142 O   0  0  0  0  0
    3.0945   -9.1178    0.1227 C   0  0  0  0  0
    7.1050    0.1725   -6.5581 H   0  0  0  0  0
    8.6530    1.0443   -6.7290 H   0  0  0  0  0
    7.1327    1.9609   -6.4854 H   0  0  0  0  0
    7.4005    1.6843   -4.2351 H   0  0  0  0  0
   10.8003    0.2418   -2.6390 H   0  0  0  0  0
   10.0935   -0.4762   -1.1386 H   0  0  0  0  0
    9.1626    2.1510   -2.5092 H   0  0  0  0  0
    7.4300    2.4061   -1.0148 H   0  0  0  0  0
    6.0421    0.8859   -1.7950 H   0  0  0  0  0
    6.6886   -1.1235   -2.7459 H   0  0  0  0  0
    8.4124   -2.3977   -1.8550 H   0  0  0  0  0
    6.7070   -0.8110    0.3356 H   0  0  0  0  0
    9.0299    3.6117    0.4197 H   0  0  0  0  0
    9.8184    0.1534    5.5618 H   0  0  0  0  0
    8.4969    2.2974    5.2579 H   0  0  0  0  0
    9.9588    2.9519    4.5121 H   0  0  0  0  0
    8.4133    1.9830    7.7036 H   0  0  0  0  0
   11.6217    3.6764   10.0180 H   0  0  0  0  0
   12.9734    3.9446    7.9575 H   0  0  0  0  0
   12.0569    3.2420    5.7700 H   0  0  0  0  0
    8.8803   -5.9341    2.8966 H   0  0  0  0  0
    8.9393   -5.7723    1.1454 H   0  0  0  0  0
    6.3948   -5.6269    2.8588 H   0  0  0  0  0
    6.9470   -7.0365    1.9597 H   0  0  0  0  0
    6.7543   -5.7275   -0.1902 H   0  0  0  0  0
    6.1990   -4.3259    0.7210 H   0  0  0  0  0
    4.2444   -5.3410   -0.1533 H   0  0  0  0  0
    4.2531   -5.6963    1.5907 H   0  0  0  0  0
    2.0169   -9.2985    0.1637 H   0  0  0  0  0
    3.5820   -9.7489    0.8725 H   0  0  0  0  0
    3.4481   -9.3666   -0.8834 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 44  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
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  6 46  1  0  0  0
  7  8  1  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 48  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 49  1  0  0  0
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 18 19  2  0  0  0
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 19 31  1  0  0  0
 20 21  2  0  0  0
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 22 23  1  0  0  0
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 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
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 26 27  2  0  0  0
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 27 28  1  0  0  0
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 29 60  1  0  0  0
 31 32  3  0  0  0
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 33 34  1  0  0  0
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 34 35  1  0  0  0
 34 63  1  0  0  0
 34 64  1  0  0  0
 35 36  1  0  0  0
 35 65  1  0  0  0
 35 66  1  0  0  0
 36 37  1  0  0  0
 36 67  1  0  0  0
 36 68  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 40  1  0  0  0
 40 69  1  0  0  0
 40 70  1  0  0  0
 40 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL573125

>  <PubChem CID>
45483959

>  <Formula>
C28H31ClN6O5

>  <Molecular Weight>
567.043000

>  <IUPAC Name>
methyl 7-[6-[(3-chlorophenyl)methylamino]-9-[(1R,2R,3S,4R,5S)-2,3-dihydroxy-1-(methylcarbamoyl)-4-bicyclo[3.1.0]hexanyl]purin-2-yl]hept-6-ynoate

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

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

>  <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#CCCCCC(=O)OC

>  <InChI Std. ID>
InChI=1S/C28H31ClN6O5/c1-30-27(39)28-13-18(28)22(23(37)24(28)38)35-15-32-21-25(31-14-16-8-7-9-17(29)12-16)33-19(34-26(21)35)10-5-3-4-6-11-20(36)40-2/h7-9,12,15,18,22-24,37-38H,3-4,6,11,13-14H2,1-2H3,(H,30,39)(H,31,33,34)/t18-,22-,23+,24+,28-/m1/s1

>  <InChI Key>
AANUKDYJZPKTKN-HRKXUHDCSA-N

