Molecule FYI-1010445

A

Molecule Summary:

ID: FYI-1010445
Names:
InChIKey: JWHAUXFOSRPERK-UHFFFAOYSA-O
SMILES: CCC[NH2+]CC(O)COc1ccccc1C(=O)CCc2ccccc2

Received at FYIcenter.com on: 2024-06-05

Molecule ID: FYI-1010445 Edit

Molecule Structure InChIKey: JWHAUXFOSRPERK-UHFFFAOYSA-O

Molecule Structure SMILES String: CCC[NH2+]CC(O)COc1ccccc1C(=O)CCc2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1010445
FYIcenter.com

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
  7 16  2  0  0  0  0
  3 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
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010445-3D
FYIcenter.com

 53 54  0     1  0  0  0  0  0999 V2000
   -3.0041   -0.2587   -0.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435    2.8721    0.7647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252   -0.3300   -1.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105    2.8905    0.1972 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5613    2.6520   -0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7840    1.9838   -0.2040 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3013    3.5879   -0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888    0.6392    0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6639    3.8270    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8994    4.5799    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679   -1.5177   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686   -2.0008   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361   -1.3584   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665   -0.0808   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339   -1.1799   -0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3996   -0.2995   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6444   -2.3193    0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0457   -3.2855    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3214   -3.6041    0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220   -4.0871    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840   -0.0935    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3416   -0.7077   -1.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106   -0.2957    1.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6682   -0.9100   -0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527   -0.7039    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8266    3.6333   -1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1204    2.0379   -1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131    1.9942    0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142    3.4349    0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5322    1.8372   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420    2.9503   -1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318    4.5328   -0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7704    0.7338    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4212    0.2634    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720    4.4054    1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685    2.8716    1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5826    4.7440    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310    5.5562   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    4.0136   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5604   -2.1582   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5233    0.7217   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349    0.2824   -1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6665   -1.9693    0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476   -3.6971    0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827   -4.2303    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721   -5.0891    1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586    0.2236    1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0538   -0.8731   -2.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100   -0.1356    2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4017   -1.2283   -1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0855   -0.8616    0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 40  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  2  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  2  0  0  0  0
 22 50  1  0  0  0  0
 23 25  2  0  0  0  0
 23 51  1  0  0  0  0
 24 25  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
$$$$

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