Molecule FYI-1002581

A

Molecule Summary:

ID: FYI-1002581
Names:
InChIKey: NFBLSCWGLITYFH-SFHVURJKSA-N
SMILES: O=C3c1ccccc1N[C@H](c2cccc(Cl)c2Cl)N3Cc4ccco4

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

Molecule ID: FYI-1002581 Edit

Molecule Structure InChIKey: NFBLSCWGLITYFH-SFHVURJKSA-N

Molecule Structure SMILES String: O=C3c1ccccc1N[C@H](c2cccc(Cl)c2Cl)N3Cc4ccco4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002581
FYIcenter.com

 25 28  0  0  1  0  0  0  0  0999 V2000
    7.0655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    9.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    2.8077    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  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 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20  9  1  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
 25 24  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002581-3D
FYIcenter.com

 39 42  0  0  1  0  0  0  0  0999 V2000
    1.5716    1.9640   -0.4681 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720    0.8282   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500    0.4394   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469    1.4087   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877    1.0403   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8244   -0.2912    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210   -1.2524    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4685   -0.9006    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.8431    0.3980 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -1.5184   -0.0518 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7788   -2.5983    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885   -2.4607    1.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1771   -3.3909    2.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5234   -4.5198    1.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660   -4.7295    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3953   -6.1946   -0.4399 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0952   -3.7744   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747   -4.0757   -1.7377 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2007   -0.1396    0.3031 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    0.2938    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080    1.2878    1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240    2.6689    1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280    3.0462    2.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5344    1.8743    3.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2887    0.7999    2.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763    2.4503   -0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646    1.7928   -0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8701   -0.5804    0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1082   -2.2796    0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400   -2.7817    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9104   -1.5429   -1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122   -1.5941    2.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.2284    3.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175   -5.2420    2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7970    0.7242   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856   -0.5494    0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597    3.3167    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4486    4.0483    3.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    1.6505    4.3423 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 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  2  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 31  1  6  0  0  0
 11 12  1  0  0  0  0
 11 17  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 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
$$$$

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2023-04-17, 1376👍, 0💬