Molecule FYI-1005712

A

Molecule Summary:

ID: FYI-1005712
Names:
InChIKey: MHVHENVPJCQIMJ-NRZRNPRQSA-N
SMILES: CCN3C[C@H](C(=C=O)C1CCNCC1)C=C2C5C=CC=C4NC=C(C[C@H]23)C45

Received at FYIcenter.com on: 2023-11-11

Molecule ID: FYI-1005712 Edit

Molecule Structure InChIKey: MHVHENVPJCQIMJ-NRZRNPRQSA-N

Molecule Structure SMILES String: CCN3C[C@H](C(=C=O)C1CCNCC1)C=C2C5C=CC=C4NC=C(C[C@H]23)C45

Download SDF Download SVG Structure in 2D SDF:

FYI-1005712
FYIcenter.com

 27 31  0  0  1  0  0  0  0  0999 V2000
    7.2595    7.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4695    6.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.3509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    7.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    6.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    4.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    4.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132    1.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593    0.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1356    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3400    0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7294    0.6470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2978    1.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2595    2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2595    4.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    7.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    6.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    8.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    9.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297   10.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198   11.2408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099   10.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    9.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  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  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  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  1  0  0  0  0
 17  3  1  6  0  0  0
 17  7  1  0  0  0  0
 18 15  1  0  0  0  0
 18  8  1  0  0  0  0
 18 12  1  0  0  0  0
  5 19  1  1  0  0  0
 20 19  2  0  0  0  0
 21 20  2  0  0  0  0
 22 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005712-3D
FYIcenter.com

 56 60  0  0  1  0  0  0  0  0999 V2000
   10.8833    0.1038   -7.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1853   -1.0104   -6.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2078   -0.8226   -4.7504 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5969   -0.7965   -4.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6142   -0.5012   -2.7214 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9535   -0.2357   -2.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0627   -0.6972   -2.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598   -1.1238   -3.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8789    0.5791   -0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0166    2.0972   -0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4694    2.5613   -1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2342    2.1402    0.1309 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2420    0.6842    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8285    0.1155    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8372   -1.5621   -2.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7002   -2.0472   -2.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6741   -2.5712   -1.5483 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8146   -3.9893   -1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7758   -4.6117   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4148   -4.1080   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1570   -3.0493   -1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272   -3.0282   -2.2760 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6061   -2.4273   -3.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8641   -1.9744   -3.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306   -1.3417   -4.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3165   -1.8096   -4.0346 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2455   -2.1196   -1.8473 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.7307   -0.0448   -8.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9649    0.1154   -6.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4799    1.0880   -6.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6315   -1.9742   -6.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1507   -1.0251   -6.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1509    0.0187   -4.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1145   -1.7353   -4.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0362    0.4261   -2.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8660    0.4217   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5349    2.6135   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4763    2.4162   -1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4953    3.6552   -1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9468    2.1915   -1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8320    2.5567    0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8124    0.4165    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7781    0.2386   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4072    0.4549    1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8654   -0.9790    0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0726   -1.7650   -0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9064   -2.0148   -0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7979   -4.4469   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8968   -5.6074   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6232   -4.8142   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2293   -2.6844   -1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782   -2.4225   -4.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7728   -0.2557   -4.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5072   -1.5414   -5.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4265   -2.7915   -4.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059   -1.1287   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 35  1  1  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  2  0  0  0  0
 15 46  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  2  0  0  0  0
 18 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 49  1  0  0  0  0
 20 21  2  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  2  0  0  0  0
 23 52  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  6  0  0  0
 27 56  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-18, 1677👍, 0💬