
 CHEMBL3612944

 57 62  0  0  0  0  0  0  0  0999 V2000
    0.6614    2.0941   -0.7028 C   0  0  0  0  0
    2.1070    2.5607   -0.6290 C   0  0  0  0  0
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    6.7069   -1.7526    0.2307 C   0  0  0  0  0
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    7.6179   -6.4180    0.4283 C   0  0  0  0  0
    6.6176   -5.0572    0.5360 S   0  0  0  0  0
    6.9675   -7.9810    0.7153 Cl  0  0  0  0  0
    0.0461    2.8438   -1.2105 H   0  0  0  0  0
    0.2494    1.9347    0.2992 H   0  0  0  0  0
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    2.1271    3.5133   -0.0901 H   0  0  0  0  0
    2.4815    2.7221   -1.6471 H   0  0  0  0  0
    2.7398    0.5988   -0.2147 H   0  0  0  0  0
    5.6191    6.1429   -0.0566 H   0  0  0  0  0
    8.0613    5.5168   -0.9470 H   0  0  0  0  0
    8.5697    6.7121    0.9424 H   0  0  0  0  0
    8.2519    6.0144    3.3448 H   0  0  0  0  0
    7.5722    4.4218    2.8177 H   0  0  0  0  0
    9.0636    2.8339    1.6865 H   0  0  0  0  0
    9.0455    2.9577   -0.8033 H   0  0  0  0  0
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    9.6966   -6.8590   -0.0234 H   0  0  0  0  0
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  2 39  1  0  0  0
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  4  5  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3612944

>  <PubChem CID>
122188583

>  <Formula>
C21H22ClN9O3S

>  <Molecular Weight>
515.977000

>  <IUPAC Name>
(1S,2R,3S,4R,5S)-4-[2-[4-(5-chlorothiophen-2-yl)triazol-1-yl]-6-(ethylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCNC1=NC(=NC2=C1N=CN2C3C4CC4(C(C3O)O)C(=O)NC)N5C=C(N=N5)C6=CC=C(S6)Cl

>  <Isomeric SMILES>
CCNC1=NC(=NC2=C1N=CN2[C@@H]3[C@H]4C[C@]4([C@H]([C@H]3O)O)C(=O)NC)N5C=C(N=N5)C6=CC=C(S6)Cl

>  <InChI Std. ID>
InChI=1S/C21H22ClN9O3S/c1-3-24-17-13-18(27-20(26-17)31-7-10(28-29-31)11-4-5-12(22)35-11)30(8-25-13)14-9-6-21(9,19(34)23-2)16(33)15(14)32/h4-5,7-9,14-16,32-33H,3,6H2,1-2H3,(H,23,34)(H,24,26,27)/t9-,14-,15+,16+,21+/m1/s1

>  <InChI Key>
NVZSOQBQZXXOME-ZSUDJIDQSA-N

