Molecule FYI-1003249

A

Molecule Summary:

ID: FYI-1003249
Names:
InChIKey: PDSITLPEDYABLQ-UHFFFAOYSA-N
SMILES: O=C(CC(c1ccccc1)c2ccccc2)Cn3ccnc3.Cl

Received at FYIcenter.com on: 2023-05-29

Molecule ID: FYI-1003249 Edit

Molecule Structure InChIKey: PDSITLPEDYABLQ-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CC(c1ccccc1)c2ccccc2)Cn3ccnc3.Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1003249
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.1785    6.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573    6.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0362    5.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1363    3.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940    0.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5727    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4726    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9938    2.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    5.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    5.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789    3.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    3.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572    7.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784    8.7228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7612    9.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8993   10.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837   10.5078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    9.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5138    5.1357    0.0000 Cl  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
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 12 11  2  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
 16 11  1  0  0  0  0
 17  2  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003249-3D
FYIcenter.com

 42 43  0  0  0  0  0  0  0  0999 V2000
    3.5708   -1.9149   -1.8490 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0287   -1.6958   -0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0944   -1.4848    0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909   -2.6353    0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686   -2.9106   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320   -4.1779   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764   -4.3525   -2.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5581   -3.2765   -2.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473   -2.0230   -2.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -1.8422   -0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053   -3.8509    1.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224   -4.2265    2.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713   -5.3156    3.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1112   -6.0459    2.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040   -5.6918    1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595   -4.6008    0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5180   -1.5300   -0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9597   -0.3622   -1.3465 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559    0.9076   -1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2090    1.6966   -2.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0188    0.9224   -2.8380 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8442   -0.3286   -2.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331    2.0097   -0.1426 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -0.5625    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725   -1.2661    1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193   -2.2388    1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748   -5.0400   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816   -5.3258   -2.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166   -3.4133   -3.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0199   -1.1872   -2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563   -0.8581   -0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007   -3.6761    3.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9471   -5.5897    4.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138   -6.8887    2.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1321   -6.2632    0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040   -4.3508   -0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329   -2.4497   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7877   -1.3719    0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8400    1.2362   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1020    2.7671   -2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3580   -1.1961   -2.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458    1.7202   -0.7900 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 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-12, 3219👍, 0💬