Molecule FYI-1003756

A

Molecule Summary:

ID: FYI-1003756
Names:
InChIKey: NXVDOWRDDMFNRC-CPNJWEJPSA-N
SMILES: Cc2nn(C(=O)c1ccco1)c(=O)c2=NNc3ccc(F)c(Cl)c3

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

Molecule ID: FYI-1003756 Edit

Molecule Structure InChIKey: NXVDOWRDDMFNRC-CPNJWEJPSA-N

Molecule Structure SMILES String: Cc2nn(C(=O)c1ccco1)c(=O)c2=NNc3ccc(F)c(Cl)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003756
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
   11.7056    5.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    4.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    4.6710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7903    5.8835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209    5.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806    6.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   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 F   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
    2.4249    0.0000    0.0000 Cl  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
    8.5535    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8447    2.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4521    3.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    2.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6889    0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9678    1.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8215    2.9546    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 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  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-1003756-3D
FYIcenter.com

 34 36  0  0  0  0  0  0  0  0999 V2000
    2.5587    0.3001   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462   -0.1409   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292   -1.3643   -0.0902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831   -1.3537   -0.0065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106   -2.5550    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -2.5806   -0.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6312   -3.7832    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003   -5.0687   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304   -5.8593   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113   -5.0225    0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862   -3.7802    0.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242   -0.0744    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494    0.3667    0.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    0.7913   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251    2.0763   -0.0596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196    2.8000   -0.0545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414    4.2013   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179    4.9623   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748    6.3553   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541    6.9946   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8351    8.3320   -0.4388 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203    6.2572   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8349    7.0374   -0.6965 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2766    4.8664   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145   -0.5761   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471    0.8747    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.9112   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965   -5.3845   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888   -6.9083   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974   -5.1449    1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    2.3950    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810    4.4729    0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9853    6.9440   -0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1964    4.2943   -0.4167 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  2  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 34  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-03, 1647👍, 0💬