Molecule FYI-1005867

A

Molecule Summary:

ID: FYI-1005867
Names:
InChIKey: QDYMKXZHPGKQHR-UHFFFAOYSA-N
SMILES: O=C(NCCN1CCOCC1)c4cc3[nH]c(=O)c2ccccc2n3n4

Received at FYIcenter.com on: 2023-11-17

Molecule ID: FYI-1005867 Edit

Molecule Structure InChIKey: QDYMKXZHPGKQHR-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(NCCN1CCOCC1)c4cc3[nH]c(=O)c2ccccc2n3n4

Download SDF Download SVG Structure in 2D SDF:

FYI-1005867
FYIcenter.com

 25 28  0  0  0  0  0  0  0  0999 V2000
    8.4871    7.8917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.8917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    7.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1421    4.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5747    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8747    2.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5747    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8747    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9747    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7747    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0747    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6747    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9747    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4073    4.9688    0.0000 N   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  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11  6  1  0  0  0  0
 12  2  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  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  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
 23 18  1  0  0  0  0
 24 23  1  0  0  0  0
 24 14  1  0  0  0  0
 25 24  1  0  0  0  0
 25 12  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005867-3D
FYIcenter.com

 44 47  0     0  0  0  0  0  0999 V2000
    7.9087    0.1067   -0.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562   -2.1506    0.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0658   -1.6474   -0.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1875    0.6335    0.0216 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820    0.1309    0.8267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4175   -0.1714    0.1094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208   -2.0280   -0.4398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343    0.1509    0.3780 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781   -0.6991    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8656    1.3351   -1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521    0.5338   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773   -0.5699    0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3632    1.4156   -0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041    0.2431    1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5853   -1.5064   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4784    0.7436    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935   -1.0189    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227   -1.0734    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7516    0.2378   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3487   -2.0900   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9456   -1.2152   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2819    2.0998    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8427    1.1098   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3787    2.9608    0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6524    2.4688    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144   -1.3171   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3397   -1.2199    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4721    2.3526   -1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6995    0.8058   -2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724    1.4884   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -0.2187   -1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7290   -1.5640    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4858   -0.0354    1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5750    2.0183    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8772    1.8837   -1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3347   -0.6867    1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475    1.0557    1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298    0.9820    0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1049   -3.1339   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8999   -3.0235   -0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017    2.5053    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8441    0.7549   -0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2424    4.0195    0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5003    3.1476   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 18  2  0  0  0  0
  3 21  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  5 38  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  7 40  1  0  0  0  0
  8 17  2  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-25, 1595👍, 0💬