Molecule FYI-1004621

A

Molecule Summary:

ID: FYI-1004621
Names:
InChIKey: QINNFQBHBAROPX-UHFFFAOYSA-N
SMILES: Cc2cc(/C(N)=N/OC(=O)Nc1ccc(O)c(N)c1)no2

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

Molecule ID: FYI-1004621 Edit

Molecule Structure InChIKey: QINNFQBHBAROPX-UHFFFAOYSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1004621
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
    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
    6.0623    0.7000    0.0000 O   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 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 18 11  1  0  0  0  0
 19  9  2  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-1004621-3D
FYIcenter.com

 34 35  0  0  0  0  0  0  0  0999 V2000
   -0.4809   -1.0059   -5.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752   -1.0349   -4.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041   -2.0005   -3.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659   -1.3558   -2.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941   -1.9447   -1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0235   -1.0856   -0.0377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135   -3.1925   -1.1933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540   -3.6631   -0.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725   -4.9666    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -5.2745    0.3917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5487   -5.8106   -0.0279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5346   -7.2163    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951   -7.9111    0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055   -9.3044    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5654  -10.0059    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5995  -11.3755    0.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6381   -9.3390   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6003  -10.0748   -1.1079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6033   -7.9405   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6441   -0.0774   -2.1991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0306    0.1183   -3.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698   -1.9841   -5.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5807   -0.7474   -5.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911   -0.2707   -6.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960   -3.0259   -3.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219   -0.2656   -0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940   -1.5371    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3704   -5.3672   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6562   -7.3909    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767   -9.8125    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7944  -11.6785    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6163  -11.0422   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5167   -9.6481   -1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3999   -7.4250   -1.0024 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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  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 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-23, 2060👍, 0💬