Molecule FYI-1004375

A

Molecule Summary:

ID: FYI-1004375
Names:
InChIKey: VTKVPNIUEYDBML-UHFFFAOYSA-N
SMILES: CSC(=O)C3C=NC(Nc1ccc2c(c1)NCC2C(C)=O)N3

Received at FYIcenter.com on: 2023-09-04

Molecule ID: FYI-1004375 Edit

Molecule Structure InChIKey: VTKVPNIUEYDBML-UHFFFAOYSA-N

Molecule Structure SMILES String: CSC(=O)C3C=NC(Nc1ccc2c(c1)NCC2C(C)=O)N3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004375
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    5.8531    9.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    9.2617    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    9.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   11.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    9.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    9.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    6.2993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535    5.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458    5.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1688    4.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    2.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    2.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840    3.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159    1.3857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283    0.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1688    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5381    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9707    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4750    2.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    7.8694    0.0000 N   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  2  0  0  0  0
  5  3  1  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  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  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 13  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
 22  8  1  0  0  0  0
 22  5  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004375-3D
FYIcenter.com

 40 42  0  0  1  0  0  0  0  0999 V2000
    2.6127   -3.6771    3.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562   -3.9212    2.7126 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487   -2.6739    1.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545   -1.9978    1.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5508   -2.5825    0.6798 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5510   -3.4325   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0427   -2.8935   -1.6112 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4584   -1.5493   -1.1570 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9052   -1.4936   -1.1321 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5356   -0.2477   -1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9407    0.9572   -0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5919    2.1881   -0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8632    2.1973   -1.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4832    1.0282   -1.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8500   -0.1994   -1.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8199    1.2457   -2.3512 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8607    2.7092   -2.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7961    3.3480   -1.6565 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.3626    3.8711   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9863    2.9251    0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3094    5.0797   -0.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7363   -1.2485    0.0816 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4765   -4.3757    4.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395   -3.8767    2.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991   -2.6601    3.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085   -2.8397    1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764   -4.4660   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0968   -0.8557   -1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2675   -2.1855   -1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9557    0.9570   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1128    3.0973   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3742   -1.1096   -2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0509    0.6805   -3.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6073    2.9058   -3.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8675    3.1006   -2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3061    4.1765   -2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0631    1.9057    0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3777    2.9130    1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9957    3.2738    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150   -0.9102   -0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  2  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  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  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
$$$$

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2023-09-16, 1276👍, 0💬