Molecule FYI-1003010

A

Molecule Summary:

ID: FYI-1003010
Names:
InChIKey: YSIMTGNFODFMMA-LDGWMWDYSA-N
SMILES: O=C1NC=NC2C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O

Received at FYIcenter.com on: 2023-05-06

Molecule ID: FYI-1003010 Edit

Molecule Structure InChIKey: YSIMTGNFODFMMA-LDGWMWDYSA-N

Molecule Structure SMILES String: O=C1NC=NC2C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003010
FYIcenter.com

 23 25  0  0  1  0  0  0  0  0999 V2000
    7.6758    9.5260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7390    8.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1716    7.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2349    6.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9349    4.9013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960    3.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.9389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2389    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286    1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4197    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    2.2635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3042    5.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4507    6.5846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8654    6.4047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4328    7.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3697    8.7766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  1  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 11  2  0  0  0  0
 15  8  1  0  0  0  0
 15 16  1  6  0  0  0
 17 15  1  0  0  0  0
 17  6  1  0  0  0  0
 17 18  1  6  0  0  0
 19  5  1  0  0  0  0
 20 19  2  0  0  0  0
 20  3  1  0  0  0  0
 21  4  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 23  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003010-3D
FYIcenter.com

 38 40  0     1  0  0  0  0  0999 V2000
   -3.4025   -2.4103    0.0810 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917    0.9023    0.9932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002    3.6537   -1.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069    3.6374    0.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909   -1.0422    0.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813   -2.1675   -0.9790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830   -2.6125   -1.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8709   -1.9564   -0.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3875   -3.5854    1.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113    0.8662   -0.3640 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432   -0.8793   -1.5721 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747    0.4610    1.5765 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221   -1.4270    1.1170 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1060    1.7109    0.2153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7407    2.4094   -0.8347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0670    2.5594   -0.1200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1531    1.2599    0.6688 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4634    0.7959    0.1576 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0757   -0.2338   -0.8253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7684    0.1144   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9222   -0.1444   -1.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9013   -1.3581   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -0.5534    1.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5676    2.4437    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6819    1.3803    1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560    1.7640    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006    0.2929   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961   -0.1036   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7921    0.3731   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0918   -0.3142   -1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883    3.4843   -1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8630    3.6711    1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4492   -2.1836    1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730   -0.8094    3.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7327   -3.4267   -1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4897   -2.6394   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  1  0  0  0  0
  3 33  1  0  0  0  0
  4 16  1  0  0  0  0
  4 34  1  0  0  0  0
  5 20  1  0  0  0  0
  6 22  2  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 21  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  2  0  0  0  0
 12 18  1  0  0  0  0
 12 23  2  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 20  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 22  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
$$$$

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2023-05-31, 2885👍, 0💬