Molecule FYI-1002057

A

Molecule Summary:

ID: FYI-1002057
Names:
InChIKey: CQERVFFAOOUFEQ-UHFFFAOYSA-O
SMILES: O=C(c1cncc(Br)c1)N3CCC([NH+]2CCCC2)CC3

Received at FYIcenter.com on: 2023-01-24

Molecule ID: FYI-1002057 Edit

Molecule Structure InChIKey: CQERVFFAOOUFEQ-UHFFFAOYSA-O

Molecule Structure SMILES String: O=C(c1cncc(Br)c1)N3CCC([NH+]2CCCC2)CC3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002057
FYIcenter.com

 41 43  0  0  0  0  0  0  0  0999 V2000
   10.7800    3.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9936    3.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9936    5.1808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7800    5.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5663    5.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5663    3.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3527    5.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7800    1.6774    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.3527    7.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1390    5.1808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9254    5.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7118    5.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1390    3.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9254    3.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7118    3.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    3.0788    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3517    1.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809    1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802    2.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179    3.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2072    3.0788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3527    3.0788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6261    7.0951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0111    6.3944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7202    1.3917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847    0.3523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472    0.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465    3.4310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802    4.6901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481    4.9807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  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
  2 21  1  0  0  0  0
  4 22  1  0  0  0  0
  6 23  1  0  0  0  0
 11 24  1  0  0  0  0
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 12 27  1  0  0  0  0
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 13 29  1  0  0  0  0
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 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002057-3D
FYIcenter.com

 41 43  0     0  0  0  0  0  0999 V2000
   -4.9896    1.9276    1.9072 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563   -2.6669    0.2368 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449    0.2436   -0.1167 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0751   -0.9750   -0.0890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379    0.4125   -1.8304 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527    0.1877    1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5980   -0.5644    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7777    1.6471   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637   -1.2707    1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353    1.0444    0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6587    0.1770   -0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932    1.6280   -0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -1.8483    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688    0.4077   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681   -1.4990   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4965   -0.5917   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0910    0.1089    0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0027   -0.4064   -1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1583    0.9611    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5902    1.0767   -0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9107   -0.1591   -0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8501    0.6057    1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4414   -1.5868   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5198    1.1339    1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5867   -0.0646   -1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7604    2.3038   -1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207   -1.9530   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7384   -2.8496    0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237    1.0191   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7959    0.3776   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5796   -0.9253   -2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4182    1.7249   -1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 15  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 18  2  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  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 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 20 41  1  0  0  0  0
M  END
$$$$

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2023-01-24, 2270👍, 0💬