
 CHEMBL11173

 66 68  0  0  0  0  0  0  0  0999 V2000
    8.1064    1.3385   -4.2402 C   0  0  0  0  0
    7.0572    1.2981   -3.1413 C   0  0  0  0  0
    7.6992    1.3658   -1.7560 C   0  0  0  0  0
    6.7007    1.3315   -0.6925 N   0  0  0  0  0
    6.1344    2.4909   -0.2201 C   0  0  0  0  0
    5.2215    2.4760    0.7828 C   0  0  0  0  0
    4.7539    1.2955    1.4074 C   0  0  0  0  0
    3.9469    1.3180    2.3312 O   0  0  0  0  0
    5.3186    0.1370    0.8644 N   0  0  0  0  0
    6.2970    0.1047   -0.1532 C   0  0  0  0  0
    6.7804   -0.9613   -0.5456 O   0  0  0  0  0
    4.9261   -1.1341    1.4637 C   0  0  0  0  0
    5.8068   -1.4765    2.6679 C   0  0  0  0  0
    5.4046   -2.8000    3.2965 C   0  0  0  0  0
    4.9168    3.7828    1.0169 N   0  0  0  0  0
    5.6643    4.5436    0.1395 C   0  0  0  0  0
    6.3929    3.7588   -0.6423 N   0  0  0  0  0
    5.6162    6.0033    0.0931 C   0  0  0  0  0
    5.4976    6.7695    1.2619 C   0  0  0  0  0
    5.4742    8.1651    1.1938 C   0  0  0  0  0
    5.5551    8.8018   -0.0486 C   0  0  0  0  0
    5.6684    8.0536   -1.2212 C   0  0  0  0  0
    5.7114    6.6583   -1.1437 C   0  0  0  0  0
    5.5438   10.5751   -0.0678 S   0  0  0  0  0
    4.1722   10.9857    0.1311 O   0  0  0  0  0
    6.6171   11.0354    0.7845 O   0  0  0  0  0
    5.9247   11.0004   -1.6516 N   0  0  0  0  0
    7.3406   11.0890   -2.0170 C   0  0  0  0  0
    7.4541   11.2122   -3.5332 C   0  0  0  0  0
    8.9091   11.1440   -3.9731 C   0  0  0  0  0
    9.0411   11.4658   -5.4380 C   0  0  0  0  0
    8.7871   10.6777   -6.3394 O   0  0  0  0  0
    9.4644   12.7493   -5.5954 O   0  0  0  0  0
    9.7122   13.1691   -6.9451 C   0  0  0  0  0
   11.1465   12.8468   -7.3200 C   0  0  0  0  0
    7.6283    1.2924   -5.2236 H   0  0  0  0  0
    8.7947    0.4914   -4.1568 H   0  0  0  0  0
    8.6913    2.2626   -4.1899 H   0  0  0  0  0
    6.4663    0.3795   -3.2364 H   0  0  0  0  0
    6.3624    2.1358   -3.2743 H   0  0  0  0  0
    8.3015    2.2767   -1.6522 H   0  0  0  0  0
    8.3865    0.5211   -1.6274 H   0  0  0  0  0
    4.9902   -1.9315    0.7143 H   0  0  0  0  0
    3.8764   -1.0767    1.7762 H   0  0  0  0  0
    5.7357   -0.6836    3.4219 H   0  0  0  0  0
    6.8585   -1.5252    2.3619 H   0  0  0  0  0
    4.3650   -2.7725    3.6380 H   0  0  0  0  0
    6.0402   -3.0171    4.1608 H   0  0  0  0  0
    5.5110   -3.6219    2.5815 H   0  0  0  0  0
    4.2552    4.1286    1.6990 H   0  0  0  0  0
    5.4537    6.2956    2.2398 H   0  0  0  0  0
    5.3995    8.7509    2.1084 H   0  0  0  0  0
    5.7270    8.5297   -2.1953 H   0  0  0  0  0
    5.8157    6.0747   -2.0578 H   0  0  0  0  0
    5.2880   11.7169   -2.0021 H   0  0  0  0  0
    7.8739   10.1958   -1.6749 H   0  0  0  0  0
    7.7856   11.9706   -1.5432 H   0  0  0  0  0
    6.9997   12.1559   -3.8620 H   0  0  0  0  0
    6.8832   10.4131   -4.0238 H   0  0  0  0  0
    9.3255   10.1440   -3.8061 H   0  0  0  0  0
    9.5291   11.8381   -3.3933 H   0  0  0  0  0
    9.5553   14.2521   -6.9792 H   0  0  0  0  0
    9.0016   12.7164   -7.6456 H   0  0  0  0  0
   11.8411   13.3159   -6.6150 H   0  0  0  0  0
   11.3751   13.2004   -8.3289 H   0  0  0  0  0
   11.3296   11.7684   -7.2750 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5 17  1  0  0  0
  5  6  2  0  0  0
  6 15  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
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 12 44  1  0  0  0
 13 14  1  0  0  0
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 15 16  1  0  0  0
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 21 22  1  0  0  0
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 22 23  2  0  0  0
 22 53  1  0  0  0
 23 54  1  0  0  0
 24 27  1  0  0  0
 24 26  2  0  0  0
 24 25  2  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 28 29  1  0  0  0
 28 56  1  0  0  0
 28 57  1  0  0  0
 29 30  1  0  0  0
 29 58  1  0  0  0
 29 59  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 30 61  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 62  1  0  0  0
 34 63  1  0  0  0
 35 64  1  0  0  0
 35 65  1  0  0  0
 35 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL11173

>  <PubChem CID>
13525081

>  <Formula>
C23H31N5O6S

>  <Molecular Weight>
505.590000

>  <IUPAC Name>
ethyl 4-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl]sulfonylamino]butanoate

>  <XlogP>
3.800

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)NCCCC(=O)OCC

>  <Isomeric SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)NCCCC(=O)OCC

>  <InChI Std. ID>
InChI=1S/C23H31N5O6S/c1-4-14-27-21-19(22(30)28(15-5-2)23(27)31)25-20(26-21)16-9-11-17(12-10-16)35(32,33)24-13-7-8-18(29)34-6-3/h9-12,24H,4-8,13-15H2,1-3H3,(H,25,26)

>  <InChI Key>
BCNIMWNZIJLNRF-UHFFFAOYSA-N

