Molecule FYI-1006636

A

Molecule Summary:

ID: FYI-1006636
Names:
InChIKey: SBZYQNRNAGWEEO-UHFFFAOYSA-N
SMILES: COc4ccc(c3c(C)c2ccc(OCCn1ccnn1)cc2oc3=O)cc4

Received at FYIcenter.com on: 2024-01-07

Molecule ID: FYI-1006636 Edit

Molecule Structure InChIKey: SBZYQNRNAGWEEO-UHFFFAOYSA-N

Molecule Structure SMILES String: COc4ccc(c3c(C)c2ccc(OCCn1ccnn1)cc2oc3=O)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1006636
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
   11.9153    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.3833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5526    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    6.3000    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  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  2  0  0  0  0
 14  7  1  0  0  0  0
 15  3  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
 22 23  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006636-3D
FYIcenter.com

 47 50  0  0  0  0  0  0  0  0999 V2000
    0.2280    3.8071   -2.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756    2.6873   -1.8275 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105    2.9795   -1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313    4.2247   -1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    4.4667   -0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5762    3.4719    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3070    3.8705    1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1044    3.0850    2.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701    1.8965    2.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    3.0845    3.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797    1.9356    3.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    2.0291    3.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8548    3.2716    2.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4845    3.4847    2.7021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402    2.3399    2.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917    2.8195    2.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2325    3.3687    1.4380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586    4.6745    1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8790    4.6433   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2016    3.3557   -0.4867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8000    2.5768    0.5102 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6301    4.4311    2.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0168    4.3199    2.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7818    5.4736    2.6320 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9987    5.2921    1.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7299    6.2325    1.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132    2.1578    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560    1.9247   -0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5132    4.2860   -3.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2404    4.5298   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065    5.0498   -1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    5.4775   -0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9496    2.2326    3.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1505    1.2859    2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5514    1.2441    3.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306    0.9473    3.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9176    1.1010    3.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714    1.7224    3.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418    1.7507    1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165    3.5967    3.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4578    1.9860    2.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8531    5.4734    1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1156    5.4656   -0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638    5.4014    2.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5167    1.3201    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036    0.9367   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  2  0  0  0  0
  4  5  2  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  2  0  0  0  0
  7  8  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  2  0  0  0  0
 11 12  2  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
$$$$

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2024-01-15, 210👍, 0💬