
 HE-NECA

 52 54  0  0  0  0  0  0  0  0999 V2000
    0.6832    1.9546    0.1757 C   0  0  0  0  0
    2.1402    2.0639    0.5968 C   0  0  0  0  0
    3.0684    1.3551   -0.3969 C   0  0  0  0  0
    4.5474    1.4328    0.0000 C   0  0  0  0  0
    5.0294    2.7940    0.0000 C   0  0  0  0  0
    5.4267    3.9159    0.0000 C   0  0  0  0  0
    5.9936    5.2257   -0.0168 C   0  0  0  0  0
    5.1141    6.2468   -0.1060 N   0  0  0  0  0
    5.7606    7.4256   -0.1295 C   0  0  0  0  0
    7.1303    7.6288   -0.0586 C   0  0  0  0  0
    7.9374    6.4821    0.0339 C   0  0  0  0  0
    7.3398    5.2719    0.0656 N   0  0  0  0  0
    9.3236    6.5327    0.1095 N   0  0  0  0  0
    7.4279    8.9734   -0.0860 N   0  0  0  0  0
    6.2605    9.5724   -0.1912 C   0  0  0  0  0
    5.2179    8.6795   -0.2121 N   0  0  0  0  0
    3.8228    9.0149   -0.4065 C   0  0  0  0  0
    2.7707    8.0791    0.2226 C   0  0  0  0  0
    1.5896    9.0252    0.3233 C   0  0  0  0  0
    2.2947   10.2997    0.7885 C   0  0  0  0  0
    3.5784   10.3421    0.1348 O   0  0  0  0  0
    1.4799   11.5646    0.5237 C   0  0  0  0  0
    0.2858   11.5417    0.2371 O   0  0  0  0  0
    2.2116   12.7234    0.6928 N   0  0  0  0  0
    1.6428   14.0209    0.3999 C   0  0  0  0  0
    2.4401   15.1294    1.0589 C   0  0  0  0  0
    1.0056    9.1526   -0.9779 O   0  0  0  0  0
    3.1123    7.6432    1.5449 O   0  0  0  0  0
    0.0435    2.4820    0.8897 H   0  0  0  0  0
    0.3626    0.9096    0.1378 H   0  0  0  0  0
    0.5266    2.4001   -0.8114 H   0  0  0  0  0
    2.2626    1.6287    1.5955 H   0  0  0  0  0
    2.3996    3.1261    0.6720 H   0  0  0  0  0
    2.9307    1.7865   -1.3968 H   0  0  0  0  0
    2.7810    0.2986   -0.4639 H   0  0  0  0  0
    5.1326    0.8321   -0.7057 H   0  0  0  0  0
    4.6858    0.9800    0.9885 H   0  0  0  0  0
    9.7174    5.6993    0.5263 H   0  0  0  0  0
    9.6807    7.4296    0.4203 H   0  0  0  0  0
    6.1099   10.6429   -0.2601 H   0  0  0  0  0
    3.6713    9.0858   -1.4912 H   0  0  0  0  0
    2.5663    7.2033   -0.4027 H   0  0  0  0  0
    0.8194    8.6976    1.0287 H   0  0  0  0  0
    2.4889   10.2530    1.8674 H   0  0  0  0  0
    3.2199   12.6130    0.6355 H   0  0  0  0  0
    0.6037   14.0439    0.7456 H   0  0  0  0  0
    1.6391   14.1447   -0.6880 H   0  0  0  0  0
    2.4656   14.9991    2.1463 H   0  0  0  0  0
    1.9953   16.1047    0.8392 H   0  0  0  0  0
    3.4750   15.1344    0.7003 H   0  0  0  0  0
    0.2928    9.8239   -0.8958 H   0  0  0  0  0
    3.7293    6.8914    1.4279 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  3  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 16  1  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 17 21  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 28  1  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 27  1  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 44  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 25 26  1  0  0  0
 25 46  1  0  0  0
 25 47  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
 26 50  1  0  0  0
 27 51  1  0  0  0
 28 52  1  0  0  0
M  END

>  <Chemical Name>
HE-NECA

>  <PubChem CID>
164437

>  <Formula>
C18H24N6O4

>  <Molecular Weight>
388.428000

>  <IUPAC Name>
(2S,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCC#CC1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)C(=O)NCC)O)O

>  <Isomeric SMILES>
CCCCC#CC1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)NCC)O)O

>  <InChI Std. ID>
InChI=1S/C18H24N6O4/c1-3-5-6-7-8-10-22-15(19)11-16(23-10)24(9-21-11)18-13(26)12(25)14(28-18)17(27)20-4-2/h9,12-14,18,25-26H,3-6H2,1-2H3,(H,20,27)(H2,19,22,23)/t12-,13+,14-,18+/m0/s1

>  <InChI Key>
FDEACFAXFCKCHZ-MOROJQBDSA-N

