Molecule FYI-1001076

Home > Molecule

A

Molecule Summary:

ID: FYI-1001076
SMILES: CC(C)C1=NC(=NC(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C

Received at FYIcenter.com on: 2021-11-26

Molecule ID: FYI-1001076 Edit

Molecule Structure SMILES String: CC(C)C1=NC(=NC(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1001076
FYIcenter.com

 33 34  0  0  1  0  0  0  0  0999 V2000
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   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
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.2492    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    2.8000    0.0000 C   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  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  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
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 14 19  1  6  0  0  0
 12 20  1  6  0  0  0
 21  8  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
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26 21  1  0  0  0  0
 27 24  1  0  0  0  0
 28  6  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  1  0  0  0  0
 31 30  2  0  0  0  0
 32 30  2  0  0  0  0
 33 30  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001076-3D
FYIcenter.com

 61 62  0  0  1  0  0  0  0  0999 V2000
   -1.4011   -1.6230   -5.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5281   -0.3181   -4.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673    0.9144   -5.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230   -0.1735   -4.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9335   -0.2686   -5.2624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1714   -0.2403   -4.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5268    0.0156   -3.5204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5108    0.1772   -2.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1610    0.0495   -3.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0702    0.0675   -2.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512   -1.0444   -1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576   -1.0957   -0.2190 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6915   -1.3337   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898   -0.1340   -1.4150 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6233   -0.4132   -2.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7599   -0.6810   -1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801   -0.6264    0.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9147   -0.9606   -1.7989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953    0.9973   -0.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552   -2.1768    0.6269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9768    0.5148   -1.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1796   -0.0254   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6678    0.3279    0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9491    1.2123    1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7555    1.7506    0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.4191   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4255    1.5659    2.5008 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2027   -0.3846   -5.7071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7286    0.7730   -6.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7570   -1.9132   -5.9981 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2010   -1.9759   -7.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8372   -2.9071   -5.4744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2255   -1.9849   -4.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552   -1.5909   -6.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2988   -1.8675   -6.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247   -2.4584   -5.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739   -0.3840   -4.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0021    1.2735   -6.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194    0.7163   -6.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715    1.7371   -5.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782    1.0197   -1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858   -1.9650   -1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249   -0.1889    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348   -2.2326   -1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834   -1.5586    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086    0.1626   -2.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162   -1.2703   -2.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049    0.4709   -2.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544   -0.9228   -2.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277    0.7667    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990   -2.9848    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7552   -0.7225   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6069   -0.0746    0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1992    2.4357    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740    1.9053   -0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2365    1.6997   -6.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7991    0.8832   -6.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5661    0.6775   -7.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9292   -1.2236   -5.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9538   -1.8421   -3.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6694   -2.9765   -5.1277 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  1  0  0  0  0
  2  4  1  0  0  0  0
  2 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 11  1  0  0  0  0
 12 43  1  1  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 13  1  0  0  0  0
 14 46  1  6  0  0  0
 15 16  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  2  0  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-04-13, 2205👍, 0💬