Molecule FYI-1010536

A

Molecule Summary:

ID: FYI-1010536
Names:
InChIKey: JGSARLDLIJGVTE-MBNYWOFBSA-M
SMILES: CC3(C)S[C@@H]2[C@H](NC(=O)Cc1ccccc1)C(=O)N2[C@H]3C(=O)[O-]

Received at FYIcenter.com on: 2024-06-18

Molecule ID: FYI-1010536 Edit

Molecule Structure InChIKey: JGSARLDLIJGVTE-MBNYWOFBSA-M

Molecule Structure SMILES String: CC3(C)S[C@@H]2[C@H](NC(=O)Cc1ccccc1)C(=O)N2[C@H]3C(=O)[O-]

Download SDF Download SVG Structure in 2D SDF:

FYI-1010536
FYIcenter.com

 23 25  0  0  1  0  0  0  0  0999 V2000
    5.1547    8.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622    7.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1545    6.0896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4097    5.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6521    6.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8300    5.3451    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.7187    7.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1964    4.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5958    4.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781    2.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8149    3.8479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1740    5.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1797    6.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    6.0719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832    4.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832    4.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7882    3.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0941    2.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935    2.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1050    0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991    1.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12  3  1  6  0  0  0
 12 11  1  0  0  0  0
 13  2  1  0  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 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 18  1  0  0  0  0
 23 22  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010536-3D
FYIcenter.com

 40 42  0     1  0  0  0  0  0999 V2000
    2.0164    0.1448   -1.9339 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5852   -1.0743    2.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9498   -0.0581   -0.4193 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9878    0.8157    1.6949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8889   -2.3099    0.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3488   -0.8199    0.4790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204   -1.4333   -0.9855 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461   -1.3418   -0.8715 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3442    1.3383   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9178    0.5040    0.6292 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8168   -1.9307   -0.3699 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1601   -1.2634    0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2855    2.4376   -1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9986    1.9775   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354    0.4106    0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6865   -1.6704   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7892   -1.0481   -1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6122   -0.0393   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7414   -0.4582    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294    1.2947   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5037    0.4760    0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9918    2.2288    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1289    1.8195    0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039   -2.0711   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5786    0.9185    1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -3.0257   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936    3.0638   -1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793    3.1007   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    2.0529   -1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1370    2.6961    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5554    2.5254   -0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619    1.2433    0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578   -0.8895   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881   -0.5823   -2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291   -1.8660   -1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0410   -1.5024    0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441    1.6227   -1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3887    0.1573    1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995    3.2748    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7221    2.5468    1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
$$$$

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2024-06-30, 1505👍, 0💬