Molecule FYI-1006998

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Molecule Summary:

ID: FYI-1006998
Names:
InChIKey: BITWVVLBVUMFHU-UHFFFAOYSA-N
SMILES: O=C(CCCl)NCCc1ccccc1

Received at FYIcenter.com on: 2024-01-24

Molecule ID: FYI-1006998 Edit

Molecule Structure InChIKey: BITWVVLBVUMFHU-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CCCl)NCCc1ccccc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1006998
FYIcenter.com

 28 28  0  0  0  0  0  0  0  0999 V2000
    6.9153   14.0346    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9153    8.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216    8.8494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216    7.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4185    9.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9280    3.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216    3.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4185   11.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9280    1.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216    1.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9153   12.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583    7.2637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    6.0706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    6.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769    7.3071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936    9.3852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0519   12.4489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632   11.2558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819   11.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9707   12.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006998-3D
FYIcenter.com

 28 28  0     0  0  0  0  0  0999 V2000
   -5.0532    2.0929    0.2811 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899   -1.5822   -0.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658   -0.8426    0.7316 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0517   -1.6937   -0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460   -1.9467    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320   -0.4957   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739   -0.7556    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5265    0.7540   -0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304   -0.6653    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8499    0.4901    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399    1.8616   -0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9436    0.4425    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857    0.6348   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5484    1.7059    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785   -2.5847   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256   -1.5573   -1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5293   -2.8527    0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5605   -2.0998    1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6031   -0.1087    1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2181    1.3617    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0099    0.4519    1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5886    0.8870   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457   -1.6447    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0324    2.8452   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    0.3216    1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8311   -0.2272   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451    0.7132   -1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1816    2.5683    0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
$$$$

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2024-01-31, 1327👍, 0💬