Molecule FYI-1013276

A

Molecule Summary:

ID: FYI-1013276
Names:
InChIKey: YPTPVGGJIJDUHE-UHFFFAOYSA-N
SMILES: O=C(c1ccc(F)cc1)C(F)(F)CCN3CCC(O)(c2ccc(Cl)cc2)CC3

Received at FYIcenter.com on: 2024-12-03

Molecule ID: FYI-1013276 Edit

Molecule Structure InChIKey: YPTPVGGJIJDUHE-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(c1ccc(F)cc1)C(F)(F)CCN3CCC(O)(c2ccc(Cl)cc2)CC3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013276
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.6995    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    8.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    8.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    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
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 Cl  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
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    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  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
  9  3  1  0  0  0  0
 10  2  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  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
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 25  2  0  0  0  0
 26 20  1  0  0  0  0
 27 18  1  0  0  0  0
 28 27  1  0  0  0  0
 28 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013276-3D
FYIcenter.com

 49 51  0     0  0  0  0  0  0999 V2000
   -8.4629   -1.2805   -1.0468 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5077    3.3291   -0.4277 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0975    1.9284   -1.9659 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705   -4.4113   -0.1838 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7336   -0.2426    1.9949 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374    1.7287    1.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496    1.4960    0.0304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791    0.2658    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081    1.7863    0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276   -0.3966   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3898    0.0364    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385    1.8821    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2932   -0.1258    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909    1.6293   -0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2237    0.8629   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6521   -1.4716    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590    2.0062   -0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5131    0.5058   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9415   -1.8287   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1610    1.1767    0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8720   -0.8400   -0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2697   -0.3081    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239   -0.8975   -1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171   -1.1047    1.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256   -2.2835   -1.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4189   -2.4907    1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4730   -3.0801   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9341    0.5910   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2290    1.2866   -0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2081   -2.8813   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3013   -0.3122   -2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709   -0.6633    2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702   -2.7431   -2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4546   -3.1115    2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 28  1  0  0  0  0
  5  8  1  0  0  0  0
  5 41  1  0  0  0  0
  6 21  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  2  0  0  0  0
 17 43  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
$$$$

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2024-12-18, 808👍, 0💬