Molecule FYI-1007734

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A

Molecule Summary:

ID: FYI-1007734
Names:
InChIKey: VALQEMODXPQXEJ-UHFFFAOYSA-N
SMILES: COc2ccc(Cl)c3c(NC1CCNCC1)nccc23

Received at FYIcenter.com on: 2024-03-14

Molecule ID: FYI-1007734 Edit

Molecule Structure InChIKey: VALQEMODXPQXEJ-UHFFFAOYSA-N

Molecule Structure SMILES String: COc2ccc(Cl)c3c(NC1CCNCC1)nccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1007734
FYIcenter.com

 20 22  0  0  0  0  0  0  0  0999 V2000
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    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
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    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
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  1  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 10  2  0  0  0  0
  9 12  1  0  0  0  0
  4 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 20  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007734-3D
FYIcenter.com

 38 40  0  0  0  0  0  0  0  0999 V2000
    0.9404   -0.1495   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581   -0.0421   -0.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -1.2171    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800   -2.4361   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2994   -3.5777   -0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729   -3.5083    0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1697   -5.0250    0.9802 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7684   -2.2789    1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8830   -2.0690    2.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7574   -3.1199    2.5338 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1042   -2.7406    2.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9543   -2.1185    1.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4595   -3.1486    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1929   -4.2413    1.5120 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3807   -4.9131    2.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8301   -3.9601    3.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1272   -0.8730    2.7801 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3305    0.1648    2.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862    0.0908    1.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847   -1.1323    0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254    0.8607   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981   -0.7316   -0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9459   -0.5694   -1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812   -2.5288   -1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308   -4.5201   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7829   -3.8168    1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0042   -2.0190    3.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -1.6243    2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4047   -1.3375    1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1311   -2.6513    0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6304   -3.5509    0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0446   -3.8779    1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0083   -5.6657    3.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5665   -5.4640    2.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6726   -3.5994    4.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1702   -4.5132    4.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5622    1.0915    3.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032    0.9845    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  2  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
$$$$

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2024-03-23, 1324👍, 0💬