Molecule FYI-1004961

A

Molecule Summary:

ID: FYI-1004961
Names:
InChIKey: VXBAJLGYBMTJCY-NSCUHMNNSA-N
SMILES: CN4C/C=C/CCOc1cccc(c1)c2ccnc(n2)Nc3cccc(c3)C4

Received at FYIcenter.com on: 2023-10-04

Molecule ID: FYI-1004961 Edit

Molecule Structure InChIKey: VXBAJLGYBMTJCY-NSCUHMNNSA-N

Molecule Structure SMILES String: CN4C/C=C/CCOc1cccc(c1)c2ccnc(n2)Nc3cccc(c3)C4

Download SDF Download SVG Structure in 2D SDF:

FYI-1004961
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.4874    2.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250    2.0134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250    0.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6499    0.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9747    0.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9747    2.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1371    2.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6870    3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6870    4.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5246    5.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9747    4.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1371    4.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9747    6.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9747    7.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8123    8.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6499    7.8299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6499    6.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8123    6.7114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874    6.7114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250    6.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625    6.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625    4.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250    4.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625    2.6845    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  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  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  2  0  0  0  0
 14  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  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
 27 22  1  0  0  0  0
 28 26  1  0  0  0  0
 28  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004961-3D
FYIcenter.com

 52 55  0     1  0  0  0  0  0999 V2000
   -3.1708   -0.5802    1.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4838   -3.0936   -1.1435 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.2161    1.5270    0.1388 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8720    2.0452    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5114    3.7512   -0.1135 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0367   -3.0042    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2566   -2.1123    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969   -3.8314   -1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.7194    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -3.7603   -2.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394   -3.0604   -0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2598    0.1250    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097   -2.6682    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8998   -2.8657    1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7261   -3.5448    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2180   -1.4344    0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5037   -0.4706    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6294   -1.8497    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914    2.4237   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570    0.6282    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180    2.9676   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    2.4502   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760    1.1947    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5591    3.0796   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0981    1.3081   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8463    2.5321   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1749    4.3143   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112    4.6484   -0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656   -4.0067    0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881   -2.5846    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6791   -4.8142   -0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931   -4.0230   -2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595   -0.3226   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0073   -3.8220   -3.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710   -4.7755   -1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5171   -4.5452    0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3299   -1.3920   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3961    0.1463    0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6019   -2.2828    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248    1.9805    0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867    0.6485    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089    4.0254   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1092    0.9136   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6542    3.0634   -1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819    5.0843   -0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266    5.6831   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  3 46  1  0  0  0  0
  4 21  2  0  0  0  0
  4 22  1  0  0  0  0
  5 22  2  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  2  0  0  0  0
 11 37  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 23  1  0  0  0  0
 20 25  2  0  0  0  0
 21 27  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  2  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
$$$$

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2023-10-13, 2266👍, 0💬