Molecule FYI-1008502

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A

Molecule Summary:

ID: FYI-1008502
Names:
InChIKey: IDMSLFRMNWZLPN-UHFFFAOYSA-N
SMILES: C#CCNC(=O)c1ccccc1NCC#C

Received at FYIcenter.com on: 2024-04-28

Molecule ID: FYI-1008502 Edit

Molecule Structure InChIKey: IDMSLFRMNWZLPN-UHFFFAOYSA-N

Molecule Structure SMILES String: C#CCNC(=O)c1ccccc1NCC#C

Download SDF Download SVG Structure in 2D SDF:

FYI-1008502
FYIcenter.com

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.6000    0.0000 O   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
    1.2124    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    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
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    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
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  3  0  0  0  0
  7  2  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  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  3  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008502-3D
FYIcenter.com

 28 28  0     0  0  0  0  0  0999 V2000
    0.0370   -2.3534    1.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0586    1.2633    0.0405 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8443   -1.5288   -0.8039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1964    0.6157    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885   -0.7733    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533    1.3847   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374   -1.3933    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989   -1.6049    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023    0.7648   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6943   -0.6242   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2005    2.6825   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617   -2.3074   -0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6100    3.0684    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502   -1.5856   -0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640    3.3891    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449   -0.9977    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3325    2.4676   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244   -2.4749    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847    0.6846    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5035    1.3629   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6668   -1.1068   -0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1941    3.0512   -1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3494    3.1760    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730   -0.8976   -1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8844   -3.2711   -0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069   -2.4955   -1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7878    3.6726    0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376   -0.4749    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  3  0  0  0  0
 14 16  3  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-06-03, 1061👍, 0💬