Molecule FYI-1003619

A

Molecule Summary:

ID: FYI-1003619
Names:
InChIKey: MEFKEPWMEQBLKI-TYYLHDHTSA-N
SMILES: C[S@+](CC[C@H](N)C(=O)[O-])C[C@H]3O[C@@H](n2cnc1c(N)ncnc12)[C@H](O)[C@@H]3O

Received at FYIcenter.com on: 2023-07-12

Molecule ID: FYI-1003619 Edit

Molecule Structure InChIKey: MEFKEPWMEQBLKI-TYYLHDHTSA-N

Molecule Structure SMILES String: C[S@+](CC[C@H](N)C(=O)[O-])C[C@H]3O[C@@H](n2cnc1c(N)ncnc12)[C@H](O)[C@@H]3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003619
FYIcenter.com

 27 29  0  0  1  0  0  0  0  0999 V2000
    6.0330    6.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    7.5871    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    7.2454    8.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    7.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6702    8.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    7.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    8.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    6.1871    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6702    9.6871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    8.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    7.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292    8.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    7.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    5.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    6.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    4.6247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534    4.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    2.9414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862    2.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922    3.1213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881    0.7494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188    1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380    9.5260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  5  9  1  6  0  0  0
 10  2  1  0  0  0  0
 11 10  1  1  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  1  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 19  1  0  0  0  0
 25 24  1  0  0  0  0
 13 26  1  6  0  0  0
 12 27  1  6  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003619-3D
FYIcenter.com

 49 51  0  0  1  0  0  0  0  0999 V2000
   -1.9242   -1.4144    0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0121   -2.8291    0.9347 S   0  3  2  0  0  0  0  0  0  0  0  0
   -1.7374   -3.8877    1.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -3.5269    3.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4893   -4.4290    3.8408 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9003   -5.8733    3.7902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060   -3.9827    5.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5341   -4.8942    6.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758   -2.7913    5.5129 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9517   -3.5497   -0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3845   -5.0257   -0.7720 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7075   -5.1957   -0.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6420   -5.5057   -1.2744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7916   -4.6282   -1.1620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8264   -3.3814   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0129   -2.8185   -0.7085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7866   -3.7623   -1.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1368   -3.7704   -1.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9962   -2.6937   -1.5137 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6376   -4.8816   -2.3175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7982   -5.9225   -2.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4923   -6.0273   -2.2097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0513   -4.9054   -1.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8890   -5.3574   -2.5998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2877   -6.2966   -3.5992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522   -5.6170   -2.1754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2657   -7.0498   -2.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451   -0.7007   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9928   -1.7243    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.9258    1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031   -4.9141    1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042   -3.8222    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868   -3.6008    3.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196   -2.4802    3.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4802   -4.3335    3.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780   -5.9025    4.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2794   -6.3136    4.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401   -3.4475   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288   -2.9366   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7028   -5.6236   -0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9939   -6.5312   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9676   -2.9325   -0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6590   -2.0817   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9587   -2.9886   -1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2390   -6.7893   -3.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9991   -4.3477   -3.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7578   -7.1043   -3.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157   -5.2099   -2.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892   -7.3522   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2 10  1  6  0  0  0
  2  3  1  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  4  1  0  0  0  0
  5 35  1  6  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 40  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 13 41  1  1  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  6  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  6  0  0  0
 27 49  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-29, 546👍, 0💬