Molecule FYI-1007129

A

Molecule Summary:

ID: FYI-1007129
Names:
InChIKey: DTFBBTVITZQLDT-UHFFFAOYSA-N
SMILES: Cc3cc(C(=O)N2CCC(c1ncc[nH]1)CC2)sc3c4ccccc4

Received at FYIcenter.com on: 2024-02-02

Molecule ID: FYI-1007129 Edit

Molecule Structure InChIKey: DTFBBTVITZQLDT-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc3cc(C(=O)N2CCC(c1ncc[nH]1)CC2)sc3c4ccccc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1007129
FYIcenter.com

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.5101    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8558    1.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482    1.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    2.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9947    4.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    3.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    3.5318    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   10.0853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   11.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   11.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798   10.0853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    1.5701    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  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
 10  3  1  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 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  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
 21 20  1  0  0  0  0
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 23 22  1  0  0  0  0
 23 13  1  0  0  0  0
 24 12  2  0  0  0  0
 25 11  2  0  0  0  0
 25  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007129-3D
FYIcenter.com

 46 49  0     0  0  0  0  0  0999 V2000
   -2.3892   -1.3987    0.1792 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1523   -2.8666   -0.9661 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3962   -1.3917    0.3541 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2989    0.7903    1.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.0071   -0.9986 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189   -0.2163    0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452    0.6492    0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   -1.5450   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245   -0.1345    1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627   -2.2707    0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446    0.5327    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712   -1.7997   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755   -0.8852   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2352    1.4723    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6881    1.5940   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313    0.3932   -0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2339    0.9588   -0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240    0.0912   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5260    0.2734    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5722    2.3247   -1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4921   -0.0839   -0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9132    0.8064    1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8455    0.0919   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2665    0.9823    1.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2325    0.6250    0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6322    0.4878    1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068   -3.1788   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6776   -2.5748    1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1716    1.7966    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2862    0.7621    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 18  1  0  0  0  0
  2 12  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 35  1  0  0  0  0
  5 11  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-02-11, 194👍, 0💬