Molecule FYI-1006729

A

Molecule Summary:

ID: FYI-1006729
Names:
InChIKey: JJWLXRKVUJDJKG-VIFPVBQESA-N
SMILES: Oc3nc([C@@H]1CCCN1)nc4c2cc(Cl)ccc2oc34

Received at FYIcenter.com on: 2024-01-12

Molecule ID: FYI-1006729 Edit

Molecule Structure InChIKey: JJWLXRKVUJDJKG-VIFPVBQESA-N

Molecule Structure SMILES String: Oc3nc([C@@H]1CCCN1)nc4c2cc(Cl)ccc2oc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1006729
FYIcenter.com

 20 23  0  0  1  0  0  0  0  0999 V2000
    7.0656    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8532    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8532    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8935    4.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3241    5.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8935    7.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    8.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    8.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8553    9.3970    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1089    6.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9318    5.8527    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  1  1  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
  9  5  1  0  0  0  0
 10  4  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  2  1  0  0  0  0
 13 12  1  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
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  2  0  0  0  0
 20 14  1  0  0  0  0
 20 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006729-3D
FYIcenter.com

 32 35  0     1  0  0  0  0  0999 V2000
   -5.2131   -2.5749    0.0280 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006    1.9241   -0.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031    3.1288   -0.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422   -0.9282   -1.1418 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380   -0.9195    0.0454 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0140    1.0043    0.0165 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9690   -1.1887    0.0725 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9059   -0.8943    1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2199   -0.4864    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1442   -1.1176   -0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797   -0.2855    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5204   -0.0929    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3196    1.2597   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084   -0.3189    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749    0.9594   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    1.9127   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7629   -1.4343    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8481    1.1985   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476   -1.2194    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776    0.0732   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568   -2.2389    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0615   -1.8112    1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475   -0.1238    1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2720    0.6063    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881   -0.8272    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8177   -0.6379   -1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3843   -2.1862   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    0.0468   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609   -1.9315    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521   -2.4398    0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2537    2.2030   -0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7554    0.2233   -0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 28  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  0  0  0  0
  6 11  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
$$$$

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2024-01-24, 2557👍, 0💬