Molecule FYI-1007631

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A

Molecule Summary:

ID: FYI-1007631
Names:
InChIKey: YBJKMEIUVXXMRI-UHFFFAOYSA-N
SMILES: COc4ccc3[nH]c2nnc(c1ccccc1)cc2c3c4

Received at FYIcenter.com on: 2024-03-06

Molecule ID: FYI-1007631 Edit

Molecule Structure InChIKey: YBJKMEIUVXXMRI-UHFFFAOYSA-N

Molecule Structure SMILES String: COc4ccc3[nH]c2nnc(c1ccccc1)cc2c3c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1007631
FYIcenter.com

 21 24  0  0  0  0  0  0  0  0999 V2000
    5.8902    9.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777   10.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    9.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    8.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    7.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    8.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    9.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529   10.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    5.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.3979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    5.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2533    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304    2.5579    0.0000 C   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  6  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  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15  5  1  0  0  0  0
 15 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007631-3D
FYIcenter.com

 34 37  0     0  0  0  0  0  0999 V2000
   -4.7644    2.1919   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818   -2.3450    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218   -2.5260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8507   -1.8394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164   -0.1210   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5245   -0.4361   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6154   -1.3323    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210   -1.8181   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6712    0.2861   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6516    1.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0134   -1.3971    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245   -0.4835   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0501    1.0315    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186   -0.1905    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1256    0.1424   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.4465    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7577    0.4454   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0135    1.0510    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0148    1.0498   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6426    1.3525    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0220    3.4096   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8984   -3.3321    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891    1.3700   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797    2.0025   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5355   -2.3482    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8058   -0.2142    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2801    0.2176    2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826    0.2156   -2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5025    1.2867    2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5051    1.2846   -2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6214    1.8231    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7474    4.2298   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4215    3.5156   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4215    3.5163    0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
$$$$

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2024-03-17, 177👍, 0💬