Molecule FYI-1004622

A

Molecule Summary:

ID: FYI-1004622
Names:
InChIKey: RRCPQPYFIPYJAZ-UHFFFAOYSA-N
SMILES: Cc2cc(/C(N)=N/OC(C)Nc1ccc(O)c(N)c1)no2

Received at FYIcenter.com on: 2023-09-15

Molecule ID: FYI-1004622 Edit

Molecule Structure InChIKey: RRCPQPYFIPYJAZ-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc2cc(/C(N)=N/OC(C)Nc1ccc(O)c(N)c1)no2

Download SDF Download SVG Structure in 2D SDF:

FYI-1004622
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
   14.5201    1.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909    2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 N   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
    2.4249    2.8000    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    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    0.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  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  5  2  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  9  1  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 14  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  2  0  0  0  0
 19 12  1  0  0  0  0
 20  4  2  0  0  0  0
 21 20  1  0  0  0  0
 21  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004622-3D
FYIcenter.com

 38 39  0  0  1  0  0  0  0  0999 V2000
    1.3245   -0.4693   -3.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2094   -0.6129   -2.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435   -1.6362   -2.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4666   -1.1120   -1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5286   -1.8068   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1567   -1.0490    0.4425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7631   -3.0412   -0.8196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892   -3.5818   -0.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789   -5.0039    0.1096 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.6860   -5.2183    1.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8887   -5.6282    0.2893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0996   -6.9245   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3940   -7.2978   -0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6815   -8.5995   -1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6694   -9.5522   -1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9138  -10.8369   -1.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3695   -9.2220   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937  -10.2243   -0.4913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1172   -7.9255   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461    0.1706   -0.9777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874    0.4709   -1.8185 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4607   -1.3843   -4.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588   -0.2657   -3.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353    0.3537   -4.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731   -2.6286   -2.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0714   -0.0428    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0804   -1.3812    0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976   -5.3682   -0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260   -5.0015    2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187   -4.5498    1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078   -6.2401    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5965   -4.9838   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2015   -6.5688   -0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6925   -8.8476   -1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8708  -10.9385   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260  -11.0316   -1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4435   -9.8962   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295   -7.7223    0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  2  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-23, 434👍, 0💬