Molecule FYI-1001556

A

Molecule Summary:

ID: FYI-1001556
SMILES: Nc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O

Received at FYIcenter.com on: 2022-09-06

Molecule ID: FYI-1001556 Edit

Molecule Structure SMILES String: Nc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1001556
FYIcenter.com

 39 42  0  0  1  0  0  0  0  0999 V2000
   13.5133   10.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3670    9.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4997    8.4048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3533    7.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4859    6.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6185    5.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7512    4.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6049    3.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7375    2.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0164    2.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1628    4.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0302    5.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0744    6.4430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9417    7.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0880    8.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8091    9.2276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8723    8.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5723    6.9748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0029    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6335    5.4048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.3124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    4.5248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7661    3.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0572    2.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0952    4.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  3  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  7  1  0  0  0  0
 13  4  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15  2  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 18 14  1  0  0  0  0
 19 18  1  1  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  1  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 24 26  1  1  0  0  0
 27 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 28 30  1  6  0  0  0
 31 28  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 34 32  1  0  0  0  0
 35 32  1  0  0  0  0
 36 21  1  0  0  0  0
 36 37  1  6  0  0  0
 38 36  1  0  0  0  0
 38 19  1  0  0  0  0
 38 39  1  6  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001556-3D
FYIcenter.com

 59 62  0  0  1  0  0  0  0  0999 V2000
    1.2765   -0.1019    0.0776 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629   -0.0983    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3074   -1.2817    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6514   -1.2600   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2614   -2.5584   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8288   -3.6207   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5438   -4.8551   -0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9327   -4.8564   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6221   -6.0420   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9303   -7.2478   -0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5526   -7.2621   -0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8595   -6.0706   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4958   -0.1927   -0.0646 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8007    0.9673   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125    1.0884   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183    2.4048   -0.0554 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384    3.0873   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486    2.2723   -0.0471 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5932    2.7990    0.0694 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3369    2.5350   -1.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6597    2.0669   -0.7675 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7443    0.5725   -1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4858    0.2588   -2.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877   -1.4200   -2.8307 P   0  0  1  0  0  0  0  0  0  0  0  0
   10.0185   -1.4058   -2.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0873   -1.8456   -1.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4895   -3.0988   -3.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1459   -2.8995   -4.5976 P   0  0  1  0  0  0  0  0  0  0  0  0
    6.2033   -1.8239   -4.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1644   -2.3197   -5.7129 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2250   -3.9848   -5.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2986   -5.1544   -4.8342 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5796   -5.6239   -6.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5982   -6.1257   -4.7516 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3723   -6.3240   -3.9585 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8200    2.3698    0.7275 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2975    3.7058    0.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3951    2.2925    1.2645 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2262    3.1212    2.4174 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8631   -0.9597   -0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526    0.7770   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5109   -3.9394   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6963   -6.0171   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4652   -8.1728   -1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0124   -8.2064   -0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7821   -6.1032   -0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2049    4.1724   -0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4996    3.8908    0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3842    2.6045   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9775    0.1078   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7232    0.1773   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1355   -1.7142   -1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8222   -2.9861   -6.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5797   -6.7427   -5.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206   -6.7442   -4.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4964    1.6877    1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2592    4.2106    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1315    1.2675    1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9963    3.7314    2.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  3  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 42  1  0  0  0  0
  9 10  1  0  0  0  0
  9 43  1  0  0  0  0
 10 11  2  0  0  0  0
 10 44  1  0  0  0  0
 11 12  1  0  0  0  0
 11 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 19 48  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 21 49  1  6  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  1  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  1  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 53  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 34 54  1  0  0  0  0
 35 55  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 56  1  1  0  0  0
 37 57  1  0  0  0  0
 38 39  1  0  0  0  0
 38 58  1  1  0  0  0
 39 59  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-10-01, 1935👍, 0💬