Molecule FYI-1002589

A

Molecule Summary:

ID: FYI-1002589
Names:
InChIKey: CLPIARFTYCNASS-IBGZPJMESA-N
SMILES: O=C3c1ccccc1N[C@H](c2cccc(Cl)c2)N3c4cccc(Cl)c4

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

Molecule ID: FYI-1002589 Edit

Molecule Structure InChIKey: CLPIARFTYCNASS-IBGZPJMESA-N

Molecule Structure SMILES String: O=C3c1ccccc1N[C@H](c2cccc(Cl)c2)N3c4cccc(Cl)c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002589
FYIcenter.com

 25 28  0  0  1  0  0  0  0  0999 V2000
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    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  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11  4  1  0  0  0  0
 10 12  1  1  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19  9  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
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 19  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002589-3D
FYIcenter.com

 39 42  0     1  0  0  0  0  0999 V2000
   -0.7554    3.3529   -2.8982 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2271    0.6586    0.6226 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063   -2.1764   -1.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287   -0.9067    0.2125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3759   -0.1387    1.7614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0785    0.1493    1.1714 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0814    1.5678    0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682   -0.6983    0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581   -1.3542   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360   -1.5240   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406   -1.2111    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7098   -0.6279    1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811    1.7824   -0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2150    2.6410    1.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0744   -1.9041   -1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891   -0.2417    0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1325   -2.4703   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229   -1.1744    0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4051   -1.8077   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847    3.0803   -1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115    3.9390    0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884    4.1587   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -0.5350    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4894   -2.7637   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4461   -1.7960   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337    0.1081    2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379    0.3351    2.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774   -0.1327    2.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171    0.9644   -1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488    2.4821    2.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8502   -2.4186   -1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    0.7528    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234   -3.2659   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7581   -1.1043    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1918   -2.2347   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4419    4.7785    1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0876    5.1756   -0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8018   -3.7490   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -2.0396   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  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 15  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 28  1  0  0  0  0
 13 20  1  0  0  0  0
 13 29  1  0  0  0  0
 14 21  2  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 23  1  0  0  0  0
 16 32  1  0  0  0  0
 17 24  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
$$$$

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2023-04-17, 410👍, 0💬