Molecule FYI-1002412

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A

Molecule Summary:

ID: FYI-1002412
Names:
InChIKey: QYUPVOIIJJRENU-UHFFFAOYSA-N
SMILES: Brc3cccc(c2noc(NC1CCCCC1)n2)c3

Received at FYIcenter.com on: 2023-03-16

Molecule ID: FYI-1002412 Edit

Molecule Structure InChIKey: QYUPVOIIJJRENU-UHFFFAOYSA-N

Molecule Structure SMILES String: Brc3cccc(c2noc(NC1CCCCC1)n2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002412
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
    5.8585    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.6814    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0738    0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3273    3.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9349    3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    6.0356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    7.0760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    5.1142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1120    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 12  1  0  0  0  0
 18 10  2  0  0  0  0
 18  7  1  0  0  0  0
 19  6  2  0  0  0  0
 19  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002412-3D
FYIcenter.com

 35 37  0  0  0  0  0  0  0  0999 V2000
    3.5477   -2.8080   -0.7301 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7157   -1.2750    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708   -1.4169    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653   -0.2864    1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067    0.9819    1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582    1.1308    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411    2.4461    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8256    3.5826    0.6431 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7026    4.5451    0.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    3.8967   -0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4663    4.6340   -1.3591 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9448    4.1697   -2.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3576    4.7178   -2.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8676    4.3726   -4.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9000    4.8446   -5.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5054    4.2694   -5.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9738    4.6107   -3.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960    2.6150   -0.8074 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2605   -0.0121   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461   -2.3993    0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721   -0.3906    1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215    1.8506    1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045    5.6404   -1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0154    3.0739   -2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0448    4.3048   -2.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3709    5.8070   -2.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0024    3.2865   -4.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8503    4.8285   -4.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    4.5461   -6.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8500    5.9404   -5.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5362    3.1794   -5.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202    4.6556   -5.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9996    4.1272   -3.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7948    5.6920   -3.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1532    0.0821   -0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  2  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  2  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  2  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
$$$$

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2023-04-13, 1842👍, 0💬