Molecule FYI-1004179

A

Molecule Summary:

ID: FYI-1004179
Names:
InChIKey: MYSWGUAQZAJSOK-UHFFFAOYSA-N
SMILES: O=C(O)c4cn(C1CC1)c3cc(N2CCNCC2)c(F)cc3c4=O

Received at FYIcenter.com on: 2023-08-21

Molecule ID: FYI-1004179 Edit

Molecule Structure InChIKey: MYSWGUAQZAJSOK-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)c4cn(C1CC1)c3cc(N2CCNCC2)c(F)cc3c4=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1004179
FYIcenter.com

 24 27  0  0  0  0  0  0  0  0999 V2000
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    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  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  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 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 13  1  0  0  0  0
 19 12  2  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  2  0  0  0  0
 22 10  1  0  0  0  0
 23 22  1  0  0  0  0
 23  4  1  0  0  0  0
 24 23  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004179-3D
FYIcenter.com

 42 45  0     0  0  0  0  0  0999 V2000
   -2.2164    2.7826    0.3610 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091    2.5240    0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624    1.4595    0.6808 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5985   -0.2899   -0.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5285   -1.3112   -0.2906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274    0.1877    0.0112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8815   -0.5181   -0.2456 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463   -2.7265   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6920   -3.7953    0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -3.4159    0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5507   -0.2889   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698   -0.9817   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660    1.0479    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289   -0.5519   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586    0.4786    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9592    0.8291   -1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5988   -1.1171    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692    0.2493   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    1.3744    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4277    0.8278   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0808   -1.0498    0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335    2.0797    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285    1.7904    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    0.4153   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251   -2.9710   -1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236   -3.5196    1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395   -4.7488   -0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833   -4.1162    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718   -2.9133    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -1.8387   -0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1885   -1.5547   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8410    0.2839   -1.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6590    1.8648   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401   -1.4308    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515   -1.8755   -0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5769    1.5043    0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0399    1.2092   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4362   -2.0558    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2201   -0.4304    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3487    3.1098    0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8602   -0.4802    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1325    1.6030    0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 19  2  0  0  0  0
  3 24  1  0  0  0  0
  3 42  1  0  0  0  0
  4 24  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 18  2  0  0  0  0
 12 30  1  0  0  0  0
 13 19  1  0  0  0  0
 13 22  2  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 23  2  0  0  0  0
 16 20  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-25, 2168👍, 0💬