Molecule FYI-1006020

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A

Molecule Summary:

ID: FYI-1006020
Names:
InChIKey: BWPIARFWQZKAIA-UHFFFAOYSA-N
SMILES: CNCCCC3c1ccccc1C=Cc2ccccc23

Received at FYIcenter.com on: 2023-11-24

Molecule ID: FYI-1006020 Edit

Molecule Structure InChIKey: BWPIARFWQZKAIA-UHFFFAOYSA-N

Molecule Structure SMILES String: CNCCCC3c1ccccc1C=Cc2ccccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1006020
FYIcenter.com

 20 22  0  0  0  0  0  0  0  0999 V2000
    9.5830    4.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706    4.1259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1582    4.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9458    4.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7333    4.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209    4.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757    6.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    7.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3116    6.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    3.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    1.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9107    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2486    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2748    0.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9633    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254    2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  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  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20  6  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006020-3D
FYIcenter.com

 41 43  0     0  0  0  0  0  0999 V2000
    4.6930   -1.5511    0.0999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033   -0.3919    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083   -1.2778   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512    1.0911    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5424   -0.8081    0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332   -0.9641    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203    1.7450   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1969   -0.5834   -0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310   -1.8715   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070    1.8360    1.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2415   -1.4700    1.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6748    1.0724   -1.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5668    0.0720   -1.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1907    3.1108   -0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5155   -1.0438   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950    3.1927    1.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5534   -1.9064    1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386    3.8302    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1900   -1.6953    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6570   -2.3869   -0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -0.5765    1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6892   -2.3330    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327   -1.1650   -1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907    0.0764    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269   -1.0955    1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1035   -2.9197   -0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264   -1.7340   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9282    1.3576    2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -1.6586    2.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3355    1.4615   -2.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940   -0.2862   -2.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    3.6338   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0366   -0.8923   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239    3.7468    2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0726   -2.4152    2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7899   -1.6919    1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9659    4.8854    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2097   -2.0379   -0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6043   -2.2308   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5018   -3.4488   -0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6695   -2.1227   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 16  1  0  0  0  0
 10 28  1  0  0  0  0
 11 17  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-01, 1290👍, 0💬