Molecule FYI-1003757

A

Molecule Summary:

ID: FYI-1003757
Names:
InChIKey: XTEIOFXSGOHBPW-NBVRZTHBSA-N
SMILES: COc3cccc(NN=c2c(C)nn(C(=O)c1ccco1)c2=O)c3

Received at FYIcenter.com on: 2023-07-25

Molecule ID: FYI-1003757 Edit

Molecule Structure InChIKey: XTEIOFXSGOHBPW-NBVRZTHBSA-N

Molecule Structure SMILES String: COc3cccc(NN=c2c(C)nn(C(=O)c1ccco1)c2=O)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003757
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
   10.4932    6.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    5.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    6.5835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    6.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1682    7.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   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
    1.2125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6322    2.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2397    3.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5397    2.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4765    1.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7554    2.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6091    3.6546    0.0000 O   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  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  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 14  2  0  0  0  0
 17 10  1  0  0  0  0
 18  7  1  0  0  0  0
 18  3  1  0  0  0  0
 19 18  2  0  0  0  0
 20  2  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
 24 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003757-3D
FYIcenter.com

 38 40  0  0  0  0  0  0  0  0999 V2000
    3.5062   -4.8083    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770   -3.6892    0.8930 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7122   -3.6889   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5360   -4.7168   -1.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0617   -4.5915   -2.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7490   -3.4287   -2.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8935   -2.3648   -2.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5553   -1.1675   -2.4201 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2158   -1.0427   -3.5925 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    0.1659   -4.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1571    0.4599   -5.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9077   -0.5473   -6.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0497    1.7154   -5.5700 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3544    2.3604   -4.5226 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8978    3.6839   -4.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1544    4.2174   -3.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    4.3697   -5.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6072    5.3320   -6.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3863    5.5700   -7.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    4.7930   -7.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4671    4.0918   -6.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0160    1.4965   -3.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5624    1.6620   -2.3618 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3910   -2.5273   -0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229   -4.6480    2.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913   -5.7327    1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852   -4.8916    0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0018   -5.6272   -1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9337   -5.3982   -3.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1494   -3.3545   -3.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4312   -0.3825   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7538   -1.5551   -5.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9736   -0.3016   -6.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5866   -0.5038   -7.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6457    5.7641   -6.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1561    6.2212   -8.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3855    4.6251   -8.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5239   -1.7351   -0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  2  0  0  0  0
  4  5  2  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  2  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  2  3  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 22 23  2  0  0  0  0
 24 38  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-03, 3267👍, 0💬