Molecule FYI-1009773

A

Molecule Summary:

ID: FYI-1009773
Names:
InChIKey: BMRJDFIFLDLRHU-UHFFFAOYSA-N
SMILES: CCCS(=O)(=O)C2C=c1c(CCNC(C)=O)c[nH]c1=CC2

Received at FYIcenter.com on: 2024-05-17

Molecule ID: FYI-1009773 Edit

Molecule Structure InChIKey: BMRJDFIFLDLRHU-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCS(=O)(=O)C2C=c1c(CCNC(C)=O)c[nH]c1=CC2

Download SDF Download SVG Structure in 2D SDF:

FYI-1009773
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
    5.2003    6.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635    7.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6961    9.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676    5.5046    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362    5.9372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    4.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7044    4.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2718    3.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.1710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0105    3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0738    4.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  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
 13  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15  7  1  0  0  0  0
 16 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009773-3D
FYIcenter.com

 43 44  0  0  1  0  0  0  0  0999 V2000
    1.2495    1.2921   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    0.6110   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992    0.9981    1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7947    0.2266    1.2447 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733   -1.2089    1.2067 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7145    0.8546    0.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2650    0.6632    2.9447 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6072   -0.0124    3.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6985    0.7046    3.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    0.2886    3.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6362   -1.1095    3.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8564   -1.2933    4.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4300   -2.6302    4.5514 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0611   -3.5930    5.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8410   -4.8821    5.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1701   -3.4324    6.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7554    1.4420    3.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9253    2.5368    3.8751 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6420    2.1626    3.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216    2.8705    3.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2114    2.1959    3.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251    1.0056   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    2.3816   -0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424    1.0047    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2694    0.8935   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618   -0.4753   -0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593    0.6857    1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    2.0812    1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5061    0.1839    3.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6490   -1.0926    3.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9175   -1.3534    2.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8621   -1.8300    3.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5777   -1.0504    5.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6651   -0.6155    4.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2082   -2.8038    3.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6203   -4.8550    4.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1513   -5.6995    5.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3140   -5.0684    6.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8069    1.5895    4.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2235    3.4907    3.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5330    3.9486    3.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7650    2.7312    2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5515    2.3824    4.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  2  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
$$$$

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2024-05-29, 1240👍, 0💬