
 CHEMBL612203

 85 89  0  0  0  0  0  0  0  0999 V2000
    6.5307   15.4182   -1.8140 C   0  0  0  0  0
    7.9828   15.7330   -1.5106 C   0  0  0  0  0
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   10.3442   13.2444   -1.8778 O   0  0  0  0  0
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   11.8545    9.9035    0.7274 C   0  0  0  0  0
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    7.6282    4.6613    7.2405 C   0  0  0  0  0
    6.2332    4.2793    5.2554 C   0  0  0  0  0
    8.8352   10.6447   -2.3825 O   0  0  0  0  0
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    8.3661   13.2193   -2.3949 H   0  0  0  0  0
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   14.1778    6.3360    1.8918 H   0  0  0  0  0
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   13.2518    4.9695    4.4556 H   0  0  0  0  0
   15.6849    4.5810    4.1051 H   0  0  0  0  0
   15.3918    4.1572    2.4192 H   0  0  0  0  0
   15.7006    2.1215    3.7272 H   0  0  0  0  0
   14.0815    2.1970    3.0666 H   0  0  0  0  0
   13.2508    3.0123    5.3688 H   0  0  0  0  0
   14.8959    2.8903    5.9409 H   0  0  0  0  0
   14.7432    0.5394    5.9907 H   0  0  0  0  0
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    9.3296    0.0132    8.4826 H   0  0  0  0  0
    7.9742    1.8239    7.5618 H   0  0  0  0  0
   11.6945    2.3445    3.4652 H   0  0  0  0  0
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    8.3606    4.8986    3.8631 H   0  0  0  0  0
    8.2873    4.1755    7.9671 H   0  0  0  0  0
    6.7030    4.9119    7.7718 H   0  0  0  0  0
    8.0954    5.5978    6.9140 H   0  0  0  0  0
    6.0777    3.6340    4.3833 H   0  0  0  0  0
    6.4107    5.3080    4.9162 H   0  0  0  0  0
    5.2992    4.2778    5.8263 H   0  0  0  0  0
    9.1180    9.8251   -1.9364 H   0  0  0  0  0
   10.5125   13.5081   -5.1837 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL612203

>  <PubChem CID>
46875994

>  <Formula>
C30H40N8O6S

>  <Molecular Weight>
640.760000

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

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3NCCCCCCNS(=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=C3NCCCCCCNS(=O)(=O)C4=CC=CC5=C4C=CC=C5N(C)C)O)O

>  <InChI Std. ID>
InChI=1S/C30H40N8O6S/c1-4-31-29(41)26-24(39)25(40)30(44-26)38-18-35-23-27(33-17-34-28(23)38)32-15-7-5-6-8-16-36-45(42,43)22-14-10-11-19-20(22)12-9-13-21(19)37(2)3/h9-14,17-18,24-26,30,36,39-40H,4-8,15-16H2,1-3H3,(H,31,41)(H,32,33,34)/t24-,25+,26-,30?/m0/s1

>  <InChI Key>
CJDPJPUVKHWZHU-FUFUOGOSSA-N

