Molecule FYI-1004674

A

Molecule Summary:

ID: FYI-1004674
Names:
InChIKey: PIRNKULLDVBPOX-OAHLLOKOSA-O
SMILES: O=C3NCc4nc(N[C@H](C[NH+]1CCC1)c2ccc(Cl)c(C(F)(F)F)c2)ncc34

Received at FYIcenter.com on: 2023-09-20

Molecule ID: FYI-1004674 Edit

Molecule Structure InChIKey: PIRNKULLDVBPOX-OAHLLOKOSA-O

Molecule Structure SMILES String: O=C3NCc4nc(N[C@H](C[NH+]1CCC1)c2ccc(Cl)c(C(F)(F)F)c2)ncc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1004674
FYIcenter.com

 28 31  0  0  1  0  0  0  0  0999 V2000
   11.3991    3.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0296    3.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4602    1.9843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0680    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9270    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    5.6000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3623    5.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9270    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9270    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    2.6124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146    0.1876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    4.2000    0.0000 N   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  1  0  0  0  0
  6  5  2  0  0  0  0
  6  2  1  0  0  0  0
  7  6  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  1  1  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
 16 13  1  0  0  0  0
 17 11  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 22  1  0  0  0  0
 26 21  1  0  0  0  0
 26 19  2  0  0  0  0
 27 26  1  0  0  0  0
 28  9  2  0  0  0  0
 28  5  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004674-3D
FYIcenter.com

 46 49  0  0  1  0  0  0  0  0999 V2000
   -1.0403    3.7551    3.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943    3.5459    2.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1639    2.5353    1.4595 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0597    2.5419    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315    3.6979    1.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1315    4.0219    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894    5.0148    1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9307    5.3263    1.9548 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8778    5.1941    0.8527 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3381    3.6928    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1021    3.2130    1.9349 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.5153    1.8032    1.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1027    1.6064    3.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2043    2.8337    3.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1016    6.1339    1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1609    6.1199    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2766    6.9476    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3699    7.8547    1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8062    8.7988    1.4543 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3199    7.9444    2.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2705    8.9278    3.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3157    9.7785    3.5489 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581    9.7129    3.3417 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1681    8.2779    4.6169 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2138    7.0664    2.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8513    5.6883    2.7411 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740    5.3060    2.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0437    4.2893    2.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862    1.8262    1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978    2.7051   -0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769    1.5956    0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    6.2425    2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4034    5.5010   -0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4927    3.0183    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0259    3.5759   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8586    3.8464    2.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5813    1.6748    1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9271    1.2170    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9131    1.7625    3.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5858    0.6715    3.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1956    3.5541    3.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1812    2.5766    2.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1389    5.4741   -0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0833    6.8937   -0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4327    7.1662    2.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350    5.8053    3.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  8 32  1  0  0  0  0
  9 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9  8  1  0  0  0  0
  9 33  1  6  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  2  0  0  0  0
 16 17  2  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-23, 2360👍, 0💬