Molecule FYI-1008131

A

Molecule Summary:

ID: FYI-1008131
Names:
InChIKey: IMGSOEKOJFNABE-UHFFFAOYSA-N
SMILES: CCC(=O)NCCNC2=CC1C=CC=NC1C3N=CC=CC23

Received at FYIcenter.com on: 2024-04-17

Molecule ID: FYI-1008131 Edit

Molecule Structure InChIKey: IMGSOEKOJFNABE-UHFFFAOYSA-N

Molecule Structure SMILES String: CCC(=O)NCCNC2=CC1C=CC=NC1C3N=CC=CC23

Download SDF Download SVG Structure in 2D SDF:

FYI-1008131
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
   10.9118    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 O   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
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  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
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  3  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  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 20  1  0  0  0  0
 22 19  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008131-3D
FYIcenter.com

 44 46  0  0  1  0  0  0  0  0999 V2000
    5.0732    0.0318   -1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148    0.6388    0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0726    0.7215    0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1251    0.1637    0.6857 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9303    1.4559    2.1444 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920    1.4944    3.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3018    2.2066    2.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0251    3.5415    2.2249 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8494    4.6518    2.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0672    4.7887    2.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2356    5.8780    3.7563 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.1916    5.3800    4.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7309    4.6081    5.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2751    4.3424    5.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3589    5.0351    5.2026 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8612    6.2094    4.4052 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8245    6.6154    3.2964 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7086    8.1001    3.2457 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2315    8.7363    2.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9521    8.1677    1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8580    6.8480    0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1029    5.9674    1.9030 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1499   -0.0032   -1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4561   -0.9896   -1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8131    0.6166   -1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0850    0.0225    0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3946    1.6440    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851    1.6278    2.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2129    0.4583    3.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5580    1.9951    4.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8058    1.6400    1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9667    2.2385    3.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0845    3.6494    1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8878    4.9261    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6464    6.7969    3.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2380    5.6277    4.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3710    4.1529    6.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9845    3.4391    6.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9592    7.0382    5.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8383    6.2535    3.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1305    9.8295    2.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4804    8.8295    0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3383    6.3781    0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1423    5.7641    1.4103 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
  2 26  1  0  0  0  0
  2 27  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 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  2  3  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  2  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  2  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-07-15, 1098👍, 0💬