
 CHEMBL2113570

 53 56  0  0  0  0  0  0  0  0999 V2000
    0.7704    5.7417   -3.3372 C   0  0  0  0  0
    2.2442    5.4608   -3.5775 C   0  0  0  0  0
    2.9932    5.3949   -2.3412 N   0  0  0  0  0
    2.9236    4.3096   -1.4906 C   0  0  0  0  0
    2.2345    3.3160   -1.7074 O   0  0  0  0  0
    3.7570    4.4772   -0.2210 C   0  0  0  0  0
    3.5006    3.3970    0.8337 C   0  0  0  0  0
    4.7262    3.5866    1.7109 C   0  0  0  0  0
    5.8026    3.7801    0.6254 C   0  0  0  0  0
    5.1691    4.4693   -0.4877 O   0  0  0  0  0
    6.9528    4.5421    1.0581 N   0  0  0  0  0
    7.1507    5.8840    0.8759 C   0  0  0  0  0
    8.2602    6.2981    1.4443 N   0  0  0  0  0
    8.8079    5.1702    2.0231 C   0  0  0  0  0
    8.0046    4.0638    1.7881 C   0  0  0  0  0
    8.2063    2.8093    2.2221 N   0  0  0  0  0
    9.3468    2.7282    2.9383 C   0  0  0  0  0
   10.2054    3.7202    3.2672 N   0  0  0  0  0
    9.9541    4.9778    2.8222 C   0  0  0  0  0
   10.8367    5.9809    3.2430 N   0  0  0  0  0
   10.2480    7.3084    3.3668 C   0  0  0  0  0
   11.0622    8.1555    4.3168 C   0  0  0  0  0
   12.4040    8.4416    4.0125 C   0  0  0  0  0
   13.1898    9.2150    4.8736 C   0  0  0  0  0
   12.6536    9.7187    6.0598 C   0  0  0  0  0
   11.3258    9.4580    6.3862 C   0  0  0  0  0
   10.5452    8.6903    5.5119 C   0  0  0  0  0
    9.1585    8.4788    5.8861 N   0  0  0  0  0
    8.9460    7.7925    6.8928 O   0  0  0  0  0
    8.2960    9.0163    5.1789 O   0  0  0  0  0
    4.5170    4.7546    2.5191 O   0  0  0  0  0
    3.5279    2.0671    0.3095 O   0  0  0  0  0
    0.2375    5.8241   -4.2892 H   0  0  0  0  0
    0.6346    6.6770   -2.7840 H   0  0  0  0  0
    0.3022    4.9417   -2.7549 H   0  0  0  0  0
    2.6834    6.2619   -4.1813 H   0  0  0  0  0
    2.3668    4.5143   -4.1156 H   0  0  0  0  0
    3.6494    6.1375   -2.1292 H   0  0  0  0  0
    3.5204    5.4646    0.1977 H   0  0  0  0  0
    2.5511    3.5562    1.3546 H   0  0  0  0  0
    4.9386    2.7354    2.3650 H   0  0  0  0  0
    6.1581    2.8172    0.2396 H   0  0  0  0  0
    6.4513    6.5101    0.3358 H   0  0  0  0  0
    9.6071    1.7408    3.3097 H   0  0  0  0  0
   11.3330    5.6305    4.0566 H   0  0  0  0  0
    9.2147    7.2346    3.7134 H   0  0  0  0  0
   10.2342    7.8085    2.3900 H   0  0  0  0  0
   12.8461    8.0539    3.0938 H   0  0  0  0  0
   14.2262    9.4226    4.6172 H   0  0  0  0  0
   13.2723   10.3163    6.7252 H   0  0  0  0  0
   10.9057    9.8545    7.3083 H   0  0  0  0  0
    5.2242    4.7816    3.1910 H   0  0  0  0  0
    2.8703    2.0371   -0.4215 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 42  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 31 52  1  0  0  0
 32 53  1  0  0  0
M  CHG  2  28   1  30  -1
M  END

>  <Chemical Name>
CHEMBL2113570

>  <PubChem CID>
10072085

>  <Formula>
C19H21N7O6

>  <Molecular Weight>
443.420000

>  <IUPAC Name>
(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[(2-nitrophenyl)methylamino]purin-9-yl]oxolane-2-carboxamide

>  <XlogP>
0.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3NCC4=CC=CC=C4[N+](=O)[O-])O)O

>  <Isomeric SMILES>
CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3NCC4=CC=CC=C4[N+](=O)[O-])O)O

>  <InChI Std. ID>
InChI=1S/C19H21N7O6/c1-2-20-18(29)15-13(27)14(28)19(32-15)25-9-24-12-16(22-8-23-17(12)25)21-7-10-5-3-4-6-11(10)26(30)31/h3-6,8-9,13-15,19,27-28H,2,7H2,1H3,(H,20,29)(H,21,22,23)/t13-,14+,15-,19+/m0/s1

>  <InChI Key>
CZZHLXAEYDPEMY-QCUYGVNKSA-N

