
 CHEMBL610121

 97101  0  0  0  0  0  0  0  0999 V2000
    1.3816   -0.3645    6.6940 C   0  0  0  0  0
    1.3204    1.0131    6.0628 C   0  0  0  0  0
    2.5006    1.2702    5.2643 N   0  0  0  0  0
    2.6660    2.4588    4.5875 C   0  0  0  0  0
    1.8032    3.3340    4.5225 O   0  0  0  0  0
    3.9850    2.5643    3.8225 C   0  0  0  0  0
    3.7616    2.2078    2.3458 C   0  0  0  0  0
    5.0727    2.7026    1.7549 C   0  0  0  0  0
    5.1934    4.0434    2.5251 C   0  0  0  0  0
    4.6106    3.8508    3.8340 O   0  0  0  0  0
    6.4902    4.6573    2.6795 N   0  0  0  0  0
    6.7707    5.9735    2.4048 C   0  0  0  0  0
    8.0343    6.2681    2.6350 N   0  0  0  0  0
    8.5780    5.1066    3.1432 C   0  0  0  0  0
    7.6260    4.1014    3.1898 C   0  0  0  0  0
    7.7984    2.8372    3.6223 N   0  0  0  0  0
    9.0689    2.6365    4.0256 C   0  0  0  0  0
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    9.8731    4.7849    3.5912 C   0  0  0  0  0
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    3.2800    0.6318    5.3429 H   0  0  0  0  0
    4.7082    1.8780    4.2807 H   0  0  0  0  0
    3.5835    1.1357    2.2120 H   0  0  0  0  0
    5.0289    2.8758    0.6754 H   0  0  0  0  0
    4.5546    4.7816    2.0211 H   0  0  0  0  0
    6.0228    6.6700    2.0486 H   0  0  0  0  0
    9.3050    1.6379    4.3823 H   0  0  0  0  0
   10.7240    6.4682    2.9222 H   0  0  0  0  0
   12.4049    4.5098    2.7436 H   0  0  0  0  0
   12.3574    4.5434    4.5180 H   0  0  0  0  0
   13.0429    7.0144    4.3911 H   0  0  0  0  0
   13.3304    6.7733    2.6660 H   0  0  0  0  0
   14.9274    4.9299    3.1700 H   0  0  0  0  0
   14.5254    5.0753    4.8828 H   0  0  0  0  0
   15.5073    7.3423    4.9724 H   0  0  0  0  0
   15.8394    7.2738    3.2467 H   0  0  0  0  0
   17.8608    6.8805    4.4435 H   0  0  0  0  0
   17.4559    5.4324    3.5676 H   0  0  0  0  0
   16.9832    5.9046    6.5713 H   0  0  0  0  0
   18.4079    5.1468    5.8913 H   0  0  0  0  0
   15.6198    3.9843    6.0999 H   0  0  0  0  0
   17.1063    3.4090    6.7740 H   0  0  0  0  0
   17.9715    2.7033    4.6273 H   0  0  0  0  0
   16.6513    3.4639    3.7485 H   0  0  0  0  0
   14.9891    1.9884    4.7542 H   0  0  0  0  0
   16.2229    1.1832    5.7283 H   0  0  0  0  0
   16.3185    1.3216    2.6642 H   0  0  0  0  0
   15.5164    0.0084    3.5442 H   0  0  0  0  0
   18.2197    0.3692    4.5404 H   0  0  0  0  0
   18.3545   -3.1492    3.7456 H   0  0  0  0  0
   17.2171   -5.2767    3.2536 H   0  0  0  0  0
   15.6621   -5.4366    1.3770 H   0  0  0  0  0
   16.4534   -0.0074    0.4256 H   0  0  0  0  0
   14.8904   -0.2376   -1.3803 H   0  0  0  0  0
   13.8199   -2.3738   -1.8626 H   0  0  0  0  0
   13.3296   -5.0124    1.3939 H   0  0  0  0  0
   12.4777   -5.8009    0.0747 H   0  0  0  0  0
   12.3205   -4.0490    0.2871 H   0  0  0  0  0
   14.7649   -4.7838   -2.5781 H   0  0  0  0  0
   13.0327   -4.4265   -2.3148 H   0  0  0  0  0
   13.6639   -6.0569   -2.0590 H   0  0  0  0  0
    6.6882    1.9915    2.6676 H   0  0  0  0  0
    2.0798    3.2683    2.4022 H   0  0  0  0  0
  1  2  1  0  0  0
  1 50  1  0  0  0
  1 51  1  0  0  0
  1 52  1  0  0  0
  2  3  1  0  0  0
  2 53  1  0  0  0
  2 54  1  0  0  0
  3  4  1  0  0  0
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  4  6  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL610121

>  <PubChem CID>
46875962

>  <Formula>
C34H48N8O6S

>  <Molecular Weight>
696.868000

>  <IUPAC Name>
(2S,3S,4R)-5-[6-[10-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]decylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3NCCCCCCCCCCNS(=O)(=O)C4=CC=CC5=C4C=CC=C5N(C)C)O)O

>  <Isomeric SMILES>
CCNC(=O)[C@@H]1[C@H]([C@H](C(O1)N2C=NC3=C2N=CN=C3NCCCCCCCCCCNS(=O)(=O)C4=CC=CC5=C4C=CC=C5N(C)C)O)O

>  <InChI Std. ID>
InChI=1S/C34H48N8O6S/c1-4-35-33(45)30-28(43)29(44)34(48-30)42-22-39-27-31(37-21-38-32(27)42)36-19-11-9-7-5-6-8-10-12-20-40-49(46,47)26-18-14-15-23-24(26)16-13-17-25(23)41(2)3/h13-18,21-22,28-30,34,40,43-44H,4-12,19-20H2,1-3H3,(H,35,45)(H,36,37,38)/t28-,29+,30-,34?/m0/s1

>  <InChI Key>
DJXCSFITSMYHGG-YWVZPYGGSA-N

