
 CHEMBL2401954

 67 72  0  0  0  0  0  0  0  0999 V2000
    3.9172   -0.2411   -4.1451 C   0  0  0  0  0
    4.8546    0.2693   -3.1736 N   0  0  0  0  0
    4.4504    0.8238   -1.9857 C   0  0  0  0  0
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    9.3127    1.0396    2.4866 C   0  0  0  0  0
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    9.7714    0.6780    4.9214 N   0  0  0  0  0
    9.6082    2.0879    5.2280 C   0  0  0  0  0
    9.4406    2.2588    6.7209 C   0  0  0  0  0
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    8.1605    2.2130    7.2974 C   0  0  0  0  0
   11.7559    2.8274    9.9393 Cl  0  0  0  0  0
    8.1961   -2.8729    2.3314 C   0  0  0  0  0
    8.1107   -4.0695    2.2632 C   0  0  0  0  0
    8.1534   -5.4947    2.1760 C   0  0  0  0  0
    7.2724   -6.2821    2.9226 C   0  0  0  0  0
    7.3699   -7.6756    2.8741 C   0  0  0  0  0
    8.3577   -8.2680    2.0808 C   0  0  0  0  0
    9.2283   -7.4887    1.3160 C   0  0  0  0  0
    9.1236   -6.0988    1.3677 C   0  0  0  0  0
    8.4912  -10.0325    2.0241 S   0  0  0  0  0
    9.5083  -10.4271    2.9660 O   0  0  0  0  0
    7.1512  -10.5868    2.0547 O   0  0  0  0  0
    9.0385  -10.3602    0.5401 O   0  0  0  0  0
    3.6852    0.5569   -4.8549 H   0  0  0  0  0
    2.9970   -0.5889   -3.6682 H   0  0  0  0  0
    4.3948   -1.0686   -4.6764 H   0  0  0  0  0
    5.8321    0.2858   -3.4233 H   0  0  0  0  0
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    5.9404    1.2067    1.1015 H   0  0  0  0  0
    6.9493   -0.4660   -1.3186 H   0  0  0  0  0
    8.7954    0.9602   -1.5407 H   0  0  0  0  0
    7.6232    2.5910   -2.6271 H   0  0  0  0  0
    5.4503    3.2949   -2.0446 H   0  0  0  0  0
    4.8135    3.4851    0.1331 H   0  0  0  0  0
    7.5782    4.2671   -0.4174 H   0  0  0  0  0
    9.7436    3.3654    0.3572 H   0  0  0  0  0
    9.4107    0.0310    5.6161 H   0  0  0  0  0
    8.7287    2.5263    4.7384 H   0  0  0  0  0
   10.4856    2.6515    4.8882 H   0  0  0  0  0
   11.5553    2.4489    7.1245 H   0  0  0  0  0
    8.9775    2.6781   10.5637 H   0  0  0  0  0
    6.9999    2.3344    9.1103 H   0  0  0  0  0
    7.2835    2.0624    6.6701 H   0  0  0  0  0
    6.5188   -5.8168    3.5544 H   0  0  0  0  0
    6.6886   -8.2865    3.4626 H   0  0  0  0  0
    9.9959   -7.9489    0.6986 H   0  0  0  0  0
    9.8137   -5.4876    0.7892 H   0  0  0  0  0
    8.4823  -11.0813    0.1771 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 44  1  0  0  0
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  2  3  1  0  0  0
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  5 10  1  0  0  0
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 42 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2401954

>  <PubChem CID>
57524978

>  <Formula>
C28H25ClN6O6S

>  <Molecular Weight>
609.054000

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

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CNC(=O)C12CC1C(C(C2O)O)N3C=NC4=C3N=C(N=C4NCC5=CC(=CC=C5)Cl)C#CC6=CC=C(C=C6)S(=O)(=O)O

>  <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#CC6=CC=C(C=C6)S(=O)(=O)O

>  <InChI Std. ID>
InChI=1S/C28H25ClN6O6S/c1-30-27(38)28-12-19(28)22(23(36)24(28)37)35-14-32-21-25(31-13-16-3-2-4-17(29)11-16)33-20(34-26(21)35)10-7-15-5-8-18(9-6-15)42(39,40)41/h2-6,8-9,11,14,19,22-24,36-37H,12-13H2,1H3,(H,30,38)(H,31,33,34)(H,39,40,41)/t19-,22-,23+,24+,28+/m1/s1

>  <InChI Key>
VCBOOPKKNOXUFP-WANRRHMFSA-N

