Molecule FYI-1009291

A

Molecule Summary:

ID: FYI-1009291
Names:
InChIKey: QTNIAWUJMOTFLQ-UHFFFAOYSA-N
SMILES: Cn3cc(c2cc(NC(=O)COc1ccc(Cl)nc1)ncn2)cn3

Received at FYIcenter.com on: 2024-05-07

Molecule ID: FYI-1009291 Edit

Molecule Structure InChIKey: QTNIAWUJMOTFLQ-UHFFFAOYSA-N

Molecule Structure SMILES String: Cn3cc(c2cc(NC(=O)COc1ccc(Cl)nc1)ncn2)cn3

Download SDF Download SVG Structure in 2D SDF:

FYI-1009291
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
   15.5525    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1278    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.8000    0.0000 N   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.4833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1278    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  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  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 18 13  1  0  0  0  0
 19 12  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 10  1  0  0  0  0
 22  8  2  0  0  0  0
 23  5  1  0  0  0  0
 24 23  2  0  0  0  0
 24  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009291-3D
FYIcenter.com

 37 39  0  0  0  0  0  0  0  0999 V2000
   -0.4109    2.1119    1.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210    0.8895    0.7858 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238    0.4860    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357   -0.7598    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096   -1.5719   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611   -2.4570   -1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648   -3.1050   -1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564   -3.9562   -2.4156 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5248   -5.2367   -2.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678   -5.6525   -1.4940 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -6.1143   -3.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3038   -6.5747   -3.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8029   -7.4201   -4.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1652   -7.8176   -5.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8223   -8.6740   -6.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0977   -9.1030   -6.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9764  -10.1318   -7.1003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7491   -8.7611   -4.9147 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0856   -7.9328   -4.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391   -2.9107   -0.5411 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7496   -2.1026    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439   -1.3938    0.7736 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0746   -1.0013   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247    0.0045    0.2284 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104    2.7616    1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308    1.8509    2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127    2.6102    0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215    1.1059    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376   -2.5833   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -3.9685   -2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025   -5.5090   -4.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2700   -6.9553   -3.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660   -7.4828   -5.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3484   -8.9902   -7.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6249   -7.6740   -3.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5693   -2.0222    1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691   -1.8727   -0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  2  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  2  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
M  END
$$$$

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2024-05-15, 188👍, 0💬