Molecule FYI-1002585

A

Molecule Summary:

ID: FYI-1002585
Names:
InChIKey: YTPCRCJHZLRLGU-SFHVURJKSA-N
SMILES: O=C3c1ccccc1[C@@H](Nc2cc(Cl)cc(Cl)c2)N3c4cccnc4

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

Molecule ID: FYI-1002585 Edit

Molecule Structure InChIKey: YTPCRCJHZLRLGU-SFHVURJKSA-N

Molecule Structure SMILES String: O=C3c1ccccc1[C@@H](Nc2cc(Cl)cc(Cl)c2)N3c4cccnc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002585
FYIcenter.com

 25 28  0  0  1  0  0  0  0  0999 V2000
    6.7182    6.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6550    5.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2224    4.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    4.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162    5.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488    6.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    3.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1530    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7224    1.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    1.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0343    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.3353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.5353    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5353    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  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  1  0  0  0  0
  9  8  1  0  0  0  0
  9  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  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
  7 17  1  6  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  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
 23 18  1  0  0  0  0
 24 22  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002585-3D
FYIcenter.com

 38 41  0     1  0  0  0  0  0999 V2000
   -4.2043    1.4992   -2.7079 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1510    0.8227    2.5621 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -1.4604    0.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910   -0.0806   -0.0880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4740    0.2935    0.5695 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740    2.6445    0.8555 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781   -0.3187   -0.4176 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2740   -1.8088   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900   -2.3655    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604   -1.2830    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    1.1753   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8133   -2.6237   -0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6762   -3.7288    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8181    0.5703    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528   -4.0067   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5823   -4.5545   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458    2.1957   -0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484    1.4482    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052    0.5589    1.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819    0.8614   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642    3.4403   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327    1.1411   -1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0560    0.8384    1.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145    3.6119    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5198    1.1295   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245    0.0212   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1679    0.2250    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694   -2.2137   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6310   -4.1490    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916   -4.6673   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847   -5.6323   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277    2.0520   -1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8341    0.7249    1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3430    0.3310    2.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127    0.8997   -1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360    4.2500   -1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    4.5636    0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5734    1.3472   -0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 27  1  0  0  0  0
  6 18  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 21  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 23  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 24  1  0  0  0  0
 21 36  1  0  0  0  0
 22 25  1  0  0  0  0
 23 25  2  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-17, 1823👍, 0💬