Molecule FYI-1005699

A

Molecule Summary:

ID: FYI-1005699
Names:
InChIKey: TXHFIFDCAXSCTE-HYBUGGRVSA-N
SMILES: CCN(CC)C(=O)[C@@H]3C=C1c4cccc5[nH]cc(C[C@H]1N(OCc2ccccc2)C3)c45

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

Molecule ID: FYI-1005699 Edit

Molecule Structure InChIKey: TXHFIFDCAXSCTE-HYBUGGRVSA-N

Molecule Structure SMILES String: CCN(CC)C(=O)[C@@H]3C=C1c4cccc5[nH]cc(C[C@H]1N(OCc2ccccc2)C3)c45

Download SDF Download SVG Structure in 2D SDF:

FYI-1005699
FYIcenter.com

 31 35  0  0  1  0  0  0  0  0999 V2000
    3.6307   11.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409   10.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205   10.4808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    9.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    8.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    8.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    6.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409    6.2885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    6.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614    6.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4715    6.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8005    6.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6219    7.6859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8005    8.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8852   10.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7545   11.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4780   10.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614    9.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    8.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409    9.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4715    8.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409    4.8910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    2.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102   11.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4808    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  2  0  0  0  0
  6  4  1  6  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  1  0  0  0
 10  9  1  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  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19  9  1  0  0  0  0
 20 19  2  0  0  0  0
 20  6  1  0  0  0  0
 21 18  2  0  0  0  0
 21 11  1  0  0  0  0
 21 14  1  0  0  0  0
 22  8  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29 24  1  0  0  0  0
 30  3  1  0  0  0  0
 31 30  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005699-3D
FYIcenter.com

 60 64  0  0  1  0  0  0  0  0999 V2000
    2.0087    0.3755   -0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256   -0.4601    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319   -1.8999    0.3548 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5955   -2.8843    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2003   -2.4516    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134   -2.1598   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3821   -1.1716   -0.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081   -3.6709   -0.3732 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6623   -4.8311    1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6653   -4.7785    2.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492   -4.5649    3.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9651   -5.4794    3.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2205   -5.0558    3.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5688   -3.7039    4.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5570   -2.7987    3.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5572   -1.4028    3.9540 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3259   -0.9340    3.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5833   -2.0554    3.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975   -2.2970    2.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9247   -3.3407    1.6045 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9090   -3.4596    0.3588 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1569   -4.9334    0.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5803   -5.3064   -1.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0687   -5.2873   -1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9203   -5.2345   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2987   -5.2309   -0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8453   -5.2913   -1.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0109   -5.3717   -2.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6244   -5.3778   -2.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9826   -3.0860   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092   -3.2327    3.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089    1.3890   -0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094   -0.0715   -1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779    0.4947   -1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251   -0.3704    1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093   -0.0085    1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958   -3.7575    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6085   -3.1809   -0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1604   -2.0868    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4802   -3.2996    0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548   -1.6564   -0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261   -4.2292   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188   -5.7005    0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8607   -6.5351    3.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0005   -5.7873    4.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5574   -3.3803    4.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3806   -0.8170    3.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1191    0.0994    3.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9045   -1.3980    2.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6515   -2.7861    3.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0423   -2.8948    1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0914   -4.7593   -2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2423   -6.3416   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5025   -5.1814    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9372   -5.1742    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9238   -5.2760   -1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4435   -5.4279   -3.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9891   -5.4505   -3.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2601   -3.2194   -1.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1354   -2.0094   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  2 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 42  1  6  0  0  0
  9 10  2  3  0  0  0
  9 43  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  2  0  0  0  0
 12 13  2  0  0  0  0
 12 44  1  0  0  0  0
 13 14  1  0  0  0  0
 13 45  1  0  0  0  0
 14 15  2  0  0  0  0
 14 46  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  2  0  0  0  0
 17 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 51  1  6  0  0  0
 21 30  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  2  0  0  0  0
 27 56  1  0  0  0  0
 28 29  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-18, 1536👍, 0💬