Molecule FYI-1004683

A

Molecule Summary:

ID: FYI-1004683
Names:
InChIKey: ZXUVJMBTZIUKJG-YAPXXNHMSA-M
SMILES: CS(=O)CCCCCCCCCCC/C(=N\\OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

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

Molecule ID: FYI-1004683 Edit

Molecule Structure InChIKey: ZXUVJMBTZIUKJG-YAPXXNHMSA-M

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1004683
FYIcenter.com

 33 33  0  0  1  0  0  0  0  0999 V2000
   19.3990    4.0124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9740    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  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 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  2  0  0  0  0
 19 16  1  0  0  0  0
 20 13  1  0  0  0  0
 21 20  1  6  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  6  0  0  0
 28 27  1  0  0  0  0
 24 29  1  1  0  0  0
 23 30  1  6  0  0  0
 22 31  1  1  0  0  0
  1 32  1  0  0  0  0
  1 33  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004683-3D
FYIcenter.com

 69 69  0  0  1  0  0  0  0  0999 V2000
   24.6440    7.0760   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7374    6.3789    0.8056 S   0  0  3  0  0  0  0  0  0  0  0  0
   23.8816    7.2256    1.7010 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8002    4.8615    0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6915    4.0140    1.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9187    2.7244    1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8363    1.9120    2.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0675    0.6145    2.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0022   -0.1785    3.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2402   -1.4891    3.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2107   -2.2384    4.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4605   -3.5661    4.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4699   -4.2485    6.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7124   -5.5746    6.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5528   -6.4168    7.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8746   -7.5222    7.5771 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5315   -7.8080    6.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2243   -8.7419    5.8865 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4945  -10.0108    6.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0654   -8.0123    6.4058 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2386   -8.8304    4.4248 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.2990   -5.7738    9.0026 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.0979   -7.0460   10.2911 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7773   -8.2647    9.9860 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7641   -9.2020   11.0723 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.6687  -10.3939   10.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7505  -11.3609   11.7641 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3179   -9.6138   11.3881 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2920  -10.6185   12.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5491   -8.3571   11.8286 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1855   -8.6852   12.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6399   -7.2258   10.7816 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1601   -6.0022   11.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1453    8.0466   -0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6001    7.2085   -1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1524    6.4130   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3311    4.3172   -0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8087    5.1428    0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1929    4.5857    2.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6953    3.7705    2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4146    2.1343    0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9082    2.9557    1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3447    2.5061    3.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8483    1.6861    3.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5594    0.0169    1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0531    0.8380    2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5157    0.4270    4.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0200   -0.3898    4.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7262   -2.0999    2.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2194   -1.2815    3.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7390   -1.6002    5.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2402   -2.4227    5.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9309   -4.2152    4.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4292   -3.3886    4.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0166   -3.5667    6.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5095   -4.4136    6.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1822   -6.2179    5.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6929   -5.3626    5.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6520   -6.6019   11.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1979   -8.7334   11.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3320  -10.8921    9.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6844  -10.0305   10.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8335  -11.6914   11.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8356  -10.0522   10.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0978  -10.1766   13.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9437   -8.0060   12.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7349   -8.8579   11.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9609   -7.4583    9.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6971   -5.8244   12.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 10  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 11  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 11 12  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 13  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13 14  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 14 15  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 15 16  2  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 23 24  1  0  0  0  0
 23 32  1  0  0  0  0
 23 22  1  0  0  0  0
 23 59  1  1  0  0  0
 24 25  1  0  0  0  0
 25 28  1  0  0  0  0
 25 26  1  0  0  0  0
 25 60  1  1  0  0  0
 26 27  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 64  1  6  0  0  0
 29 65  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 66  1  1  0  0  0
 31 67  1  0  0  0  0
 32 33  1  0  0  0  0
 32 68  1  6  0  0  0
 33 69  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-25, 1289👍, 0💬