Molecule FYI-1007252

A

Molecule Summary:

ID: FYI-1007252
Names:
InChIKey: LVJDNEGNGPHSJH-SZVBFZGTSA-N
SMILES: COC(=O)C2=CO[C@@H](OC)[C@@H]3C(CNCc1ccccc1)=CC[C@H]23

Received at FYIcenter.com on: 2024-02-12

Molecule ID: FYI-1007252 Edit

Molecule Structure InChIKey: LVJDNEGNGPHSJH-SZVBFZGTSA-N

Molecule Structure SMILES String: COC(=O)C2=CO[C@@H](OC)[C@@H]3C(CNCc1ccccc1)=CC[C@H]23

Download SDF Download SVG Structure in 2D SDF:

FYI-1007252
FYIcenter.com

 24 26  0  0  1  0  0  0  0  0999 V2000
   11.0250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5924    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5291    2.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0965    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2230    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2862    0.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9168    0.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4841    2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1147    2.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1780    1.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209    3.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    2.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    5.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 21  1  0  0  0  0
 13 11  1  0  0  0  0
 13  5  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  6  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 11 17  1  6  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 14 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007252-3D
FYIcenter.com

 47 49  0  0  1  0  0  0  0  0999 V2000
    1.1019   -0.7731   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282   -0.7698   -0.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0898   -0.1552   -1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4761    0.3640   -2.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710   -0.1874   -1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2099   -0.8446   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5643   -1.0260   -0.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2464   -0.8905   -1.2617 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9868   -2.0024   -2.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4353   -3.2285   -1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8636    0.4054   -1.9939 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2401    1.6906   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5803    1.8974   -0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6831    1.7264   -1.5968 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6689    2.7408   -2.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7885    2.5201   -3.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5073    2.2543   -4.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5437    2.1029   -5.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8690    2.2096   -5.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1607    2.4555   -4.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1258    2.6085   -3.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2510    2.5916   -1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790    2.0641   -2.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3295    0.5401   -2.1619 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7605   -1.2285    0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291   -1.3714   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    0.2493   -0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7247   -1.3213    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3217   -0.8859   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1927   -4.0351   -2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9295   -3.4345   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5190   -3.2077   -1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3297    0.4090   -2.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7037    1.1791    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6439    2.8869   -0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6602    0.8044   -2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7768    3.7433   -2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7179    2.7239   -3.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4783    2.1737   -5.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3162    1.9087   -6.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6754    2.1018   -6.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1934    2.5336   -3.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3594    2.7999   -2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2930    3.5970   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0809    2.4885   -3.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1425    2.3447   -1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227    0.1270   -3.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  1  0  0  0
  9 10  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 33  1  6  0  0  0
 12 13  1  0  0  0  0
 12 22  2  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  6  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-02-18, 1924👍, 0💬