Molecule FYI-1002541

A

Molecule Summary:

ID: FYI-1002541
Names:
InChIKey: RMMBEHDBESECBW-UHFFFAOYSA-N
SMILES: O=C(Nc2c(C(=O)Nc1ccc(F)c(Cl)c1)oc3ccccc23)c4ccco4

Received at FYIcenter.com on: 2023-04-10

Molecule ID: FYI-1002541 Edit

Molecule Structure InChIKey: RMMBEHDBESECBW-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Nc2c(C(=O)Nc1ccc(F)c(Cl)c1)oc3ccccc23)c4ccco4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002541
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.4953   12.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8647   12.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8015   11.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3689   10.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9995    9.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627   10.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8532    8.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1321    7.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0689    8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    6.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7547    5.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3828    5.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6738    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335    3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9246    1.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2560    1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2964    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0054    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6279    1.8736    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5470    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    7.6533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    8.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    9.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    7.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    8.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    6.2610    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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  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
  9  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  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  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20 16  1  0  0  0  0
 21  7  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 28 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002541-3D
FYIcenter.com

 40 43  0     0  0  0  0  0  0999 V2000
   -7.2659   -1.0601   -0.0899 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.1194    1.9005   -0.1217 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733   -2.2215    0.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7364    1.2618    0.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0112    3.0567    0.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2121    0.1195   -0.9562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010    0.5359    0.1536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1767   -0.5637    0.0551 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717   -1.9742    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5717   -0.6874    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1185   -2.8822    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2118   -0.8933    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868   -2.4712    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803   -4.2663    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8849    0.0160    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813   -3.8592    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961   -4.7385    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703    0.9047   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4467    0.0647    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785    2.3000   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5871   -0.7189   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5157    1.4466   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0002    2.9437   -0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8366   -0.1006   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7653    2.0649   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9257    1.2913   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8337    4.2566    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    4.2744    0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3593   -1.8353    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033    1.3082    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4336   -4.9420    0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6926   -4.2573    0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7775   -5.8104    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095   -1.5817    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5131   -1.8036   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718    2.1185    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8442    2.5533   -1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8366    3.1486   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5209    5.0863   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0475    5.0340    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 15  2  0  0  0  0
  5 20  1  0  0  0  0
  5 28  1  0  0  0  0
  6 18  2  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 30  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 35  1  0  0  0  0
 22 25  2  0  0  0  0
 22 36  1  0  0  0  0
 23 27  1  0  0  0  0
 23 37  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 38  1  0  0  0  0
 27 28  2  0  0  0  0
 27 39  1  0  0  0  0
 28 40  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-13, 1637👍, 0💬