Molecule FYI-1005689

A

Molecule Summary:

ID: FYI-1005689
Names:
InChIKey: JVONPAIHJBUCCZ-ATVHPVEESA-N
SMILES: Cc2nn(c1ccccc1)c(=O)c2=Cc4ccc(c3cc(C(=O)O)ccc3Cl)o4

Received at FYIcenter.com on: 2023-11-10

Molecule ID: FYI-1005689 Edit

Molecule Structure InChIKey: JVONPAIHJBUCCZ-ATVHPVEESA-N

Molecule Structure SMILES String: Cc2nn(c1ccccc1)c(=O)c2=Cc4ccc(c3cc(C(=O)O)ccc3Cl)o4

Download SDF Download SVG Structure in 2D SDF:

FYI-1005689
FYIcenter.com

 29 32  0  0  0  0  0  0  0  0999 V2000
   10.2572    7.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9660    6.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9028    5.3420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2028    4.1295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7723    2.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1646    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7340    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9111    0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5188    0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9493    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8334    4.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931    3.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6871    5.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4746    6.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2622    5.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833    6.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    5.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7465    4.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    2.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382    0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305    0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3922    1.8643    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1159    4.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  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
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 13  2  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  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
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 21  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 19  1  0  0  0  0
 28 27  1  0  0  0  0
 29 18  1  0  0  0  0
 29 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005689-3D
FYIcenter.com

 44 47  0     0  0  0  0  0  0999 V2000
    1.6938    0.4878    3.0069 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7573   -1.4302    0.1000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0928    0.0205    0.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.2821   -1.6008 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840    0.3285   -2.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3354   -0.1072   -0.3461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1723   -1.0949   -0.8621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288   -1.9993   -0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4844   -2.2030   -0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0489   -0.5692   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490   -2.8911   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053   -2.6235    0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752   -1.5317    0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7341    1.2093   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870   -0.3491    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633   -3.5044    0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500   -2.7881    1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0092   -3.5110   -1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525   -0.1789   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7404    0.6341    1.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004    2.2478   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0741    1.5135    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587    0.9559   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468    1.7688    1.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4058    1.9297    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2014    3.5728   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4751    2.8387    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5386    3.8683    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3560    1.1239   -1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458   -3.9282   -0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348   -4.5272    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218   -3.1472    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9840   -4.2424   -0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982   -3.8698   -2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0417   -3.3979   -1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935   -0.9390   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582    2.0716   -0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8213    0.7283    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5176    2.5373    2.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159    2.8281    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747    4.3757   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5161    3.0690    0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8512    4.9001    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6696    2.3861   -2.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  2  0  0  0  0
  4 29  1  0  0  0  0
  4 44  1  0  0  0  0
  5 29  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
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 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
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 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 23  2  0  0  0  0
 19 36  1  0  0  0  0
 20 24  1  0  0  0  0
 21 26  1  0  0  0  0
 21 37  1  0  0  0  0
 22 27  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  1  0  0  0  0
 23 29  1  0  0  0  0
 24 25  2  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 28  2  0  0  0  0
 26 41  1  0  0  0  0
 27 28  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-18, 351👍, 0💬