Molecule FYI-1002994

A

Molecule Summary:

ID: FYI-1002994
Names:
InChIKey: ZXMXRXCCHDGDFA-UHFFFAOYSA-N
SMILES: COc5cccc(c4cc(Nc1cc(O)cc(O)c1C(=O)N3Cc2ccccc2C3)n(C)n4)c5

Received at FYIcenter.com on: 2023-05-04

Molecule ID: FYI-1002994 Edit

Molecule Structure InChIKey: ZXMXRXCCHDGDFA-UHFFFAOYSA-N

Molecule Structure SMILES String: COc5cccc(c4cc(Nc1cc(O)cc(O)c1C(=O)N3Cc2ccccc2C3)n(C)n4)c5

Download SDF Download SVG Structure in 2D SDF:

FYI-1002994
FYIcenter.com

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    6.8992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    7.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136    8.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451    9.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    8.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    6.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0349    5.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4043    6.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1043    4.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4966    4.8232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0660    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2431    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8125    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9896    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2049    0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0278    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4202    1.9726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4584    3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2812    4.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6736    4.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7118    5.8094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4118    7.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4750    8.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6213    9.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4887   10.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2098    9.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0634    8.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1960    7.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3424    6.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1675    3.9291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4586    2.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8885    4.4986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 20 13  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 30 25  1  0  0  0  0
 31 30  1  0  0  0  0
 31 23  1  0  0  0  0
 32 11  1  0  0  0  0
 33 32  1  0  0  0  0
 34 32  1  0  0  0  0
 34  9  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002994-3D
FYIcenter.com

 58 62  0     0  0  0  0  0  0999 V2000
    3.6183    1.4055   -2.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    3.1986    0.6201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275    4.7509    1.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8351    0.7068    1.4370 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514   -0.0374   -0.3316 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786    0.9389   -1.3462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661   -0.7160   -2.2103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3742   -1.2704   -2.0122 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3835   -1.0813   -0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0948   -0.4136    1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092   -2.1605    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6666   -1.7793    1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223    1.1169   -1.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0424   -3.3894    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413   -2.6180    2.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3133    2.0634   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332    1.9554   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9214   -4.2436    1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766   -3.8610    2.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392    3.0745    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454    0.2471   -1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790    2.8586    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851    3.9777    1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051    3.8697    0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9185    0.3282   -0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8290   -0.6285   -0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1243   -0.9399   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608   -1.1713   -3.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8609    0.0467    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6433   -2.2283   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1164   -0.2552    0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8987   -2.5302    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6352   -1.5436    0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1105    0.3286    1.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160   -1.4084   -1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3785   -0.6696   -1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -0.4238    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    0.3036    1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6178   -3.6867   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9675   -2.3237    3.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -5.2151    1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950   -4.5402    3.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439    0.6090   -2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940    2.8298   -0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944    4.7658    1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259    0.9604    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644   -1.5966   -2.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502   -0.3169   -3.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9080   -1.9338   -3.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6601    2.5031    0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4828    1.0612    0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0897   -3.0206   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474    4.5277    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3012   -3.5342   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6024   -1.8467    1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5419    1.2149    2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7963    0.0305    1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0191   -0.4391    2.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 20  1  0  0  0  0
  2 50  1  0  0  0  0
  3 24  1  0  0  0  0
  3 53  1  0  0  0  0
  4 31  1  0  0  0  0
  4 34  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 21  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 28  1  0  0  0  0
  8 26  2  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  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 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  2  0  0  0  0
 21 25  2  0  0  0  0
 22 24  2  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
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 31  1  0  0  0  0
 29 51  1  0  0  0  0
 30 32  2  0  0  0  0
 30 52  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 54  1  0  0  0  0
 33 55  1  0  0  0  0
 34 56  1  0  0  0  0
 34 57  1  0  0  0  0
 34 58  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 2443👍, 0💬