Molecule FYI-1003179

A

Molecule Summary:

ID: FYI-1003179
Names:
InChIKey: AUODDLQVRAJAJM-XJQDNNTCSA-N
SMILES: CCC[C@@H]2C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O)N(C)C2.Cl

Received at FYIcenter.com on: 2023-05-18

Molecule ID: FYI-1003179 Edit

Molecule Structure InChIKey: AUODDLQVRAJAJM-XJQDNNTCSA-N

Molecule Structure SMILES String: CCC[C@@H]2C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O)N(C)C2.Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1003179
FYIcenter.com

 28 28  0  0  1  0  0  0  0  0999 V2000
    9.6119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4514    0.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5489    2.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3883    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3395    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9937    4.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5149    6.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361    6.3060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4148    7.1354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360    8.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    8.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6573    7.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    7.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    6.7922    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997    9.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    9.4234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   10.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208   11.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0783   10.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782   11.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8358    9.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2146    9.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3570   10.8389    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2108    3.5866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    3.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0728    2.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7346    6.7320    0.0000 Cl  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  1  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  1  0  0  0
 11 10  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  0  0  0  0
 13 14  1  6  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 16 17  1  6  0  0  0
 18 16  1  0  0  0  0
 18 19  1  1  0  0  0
 20 18  1  0  0  0  0
 20 11  1  0  0  0  0
 20 21  1  1  0  0  0
 22 10  1  0  0  0  0
 23 22  1  0  0  0  0
 22 24  1  1  0  0  0
 25  6  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 27  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003179-3D
FYIcenter.com

 62 62  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 41  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 24  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-12, 1586👍, 0💬