Molecule FYI-1004684

A

Molecule Summary:

ID: FYI-1004684
Names:
InChIKey: RYDIUEJGEAUJAI-MFIRQCQASA-M
SMILES: COc2cccc(C/C(=N\\OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2

Received at FYIcenter.com on: 2023-09-21

Molecule ID: FYI-1004684 Edit

Molecule Structure InChIKey: RYDIUEJGEAUJAI-MFIRQCQASA-M

Molecule Structure SMILES String: COc2cccc(C/C(=N\OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1004684
FYIcenter.com

 28 29  0  0  1  0  0  0  0  0999 V2000
    6.0621    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    0.0000    0.0000 C   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  2  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  9  1  6  0  0  0
 11 10  1  0  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 10  1  0  0  0  0
 14 16  1  6  0  0  0
 17 16  1  0  0  0  0
 13 18  1  1  0  0  0
 12 19  1  6  0  0  0
 11 20  1  1  0  0  0
  1 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 21 22  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004684-3D
FYIcenter.com

 48 49  0     1  0  0  0  0  0999 V2000
   -1.0261    0.3328    2.3151 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5173   -3.4639   -0.1243 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946    0.3948   -0.2956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6113    1.1461    0.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5555    0.2520   -2.4417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331   -0.0271    2.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.1600   -2.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6096   -2.0992    0.7801 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640    1.5154   -1.6231 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8337   -3.0447   -1.3473 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.8370   -0.3207 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7599   -4.4005    0.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3466   -1.5758    1.0716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7605    0.6951   -1.3453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4519    0.3289   -0.0313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3820    0.0351   -1.4314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5295    0.5606    1.1697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1540   -0.0710    0.9322 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6204    0.4790   -2.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346   -0.4981    1.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208    0.1555    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085    1.2182    1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0685    0.8651    0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    2.5274    1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188    1.8471   -0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2371    3.5095    0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1031    3.1692   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7491    0.1455   -1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8055   -0.7092   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6683    1.7860   -1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756   -1.0592   -1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458    1.6411    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502   -1.1637    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385    1.5584   -2.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1501    0.2237   -3.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0206    0.8968    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4328    0.6611   -2.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291    0.1166    3.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102   -1.1195   -2.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -0.6017    2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722    0.5957    3.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3656   -0.1745    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1173    2.8068    2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9145    4.5392    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4507    3.9386   -1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8880   -0.5012   -1.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190    0.0620   -2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3169   -0.1800   -0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  1  0  0  0  0
  4 36  1  0  0  0  0
  5 14  1  0  0  0  0
  5 37  1  0  0  0  0
  6 17  1  0  0  0  0
  6 38  1  0  0  0  0
  7 19  1  0  0  0  0
  7 39  1  0  0  0  0
  8 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 28  1  0  0  0  0
 13 20  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  2  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-25, 1689👍, 0💬