Molecule FYI-1007727

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A

Molecule Summary:

ID: FYI-1007727
Names:
InChIKey: VTEFCVVAZYJWEM-UHFFFAOYSA-N
SMILES: COc1ccc(Cl)cc1C(=O)NCCCN

Received at FYIcenter.com on: 2024-03-14

Molecule ID: FYI-1007727 Edit

Molecule Structure InChIKey: VTEFCVVAZYJWEM-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccc(Cl)cc1C(=O)NCCCN

Download SDF Download SVG Structure in 2D SDF:

FYI-1007727
FYIcenter.com

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6000    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
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    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
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    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
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    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  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  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007727-3D
FYIcenter.com

 31 31  0     0  0  0  0  0  0999 V2000
   -1.7230    3.7929   -0.0429 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0636   -2.0701    0.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510   -1.6854   -1.2050 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4818   -0.6586    0.6753 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936    1.3470   -0.3540 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8143   -0.6666   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271   -1.3762    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1394    0.7194    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337   -0.0818   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4987   -0.8682   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9684   -0.7107    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6575    1.3108   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1269    0.0530    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161    2.0745   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506    1.4457    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3660   -2.6254    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7181   -1.2885   -0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -0.5757   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365   -1.4848    1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678   -2.3816    0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540    1.3635    0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4722    0.6365    1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149    0.0146    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042    1.8027   -0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196   -0.3640    0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3657    2.2873   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8815    1.4567   -1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9610    2.0292    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2545   -3.7148    0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0265   -2.3696   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7968   -2.3578    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-03-23, 168👍, 0💬