Molecule FYI-1005684

A

Molecule Summary:

ID: FYI-1005684
Names:
InChIKey: OVBUWZIMDLVUNN-UHFFFAOYSA-N
SMILES: COc2cc(NC(=O)Nc1ccnc(Cl)c1)cc(OC)c2OC

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

Molecule ID: FYI-1005684 Edit

Molecule Structure InChIKey: OVBUWZIMDLVUNN-UHFFFAOYSA-N

Molecule Structure SMILES String: COc2cc(NC(=O)Nc1ccnc(Cl)c1)cc(OC)c2OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1005684
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
   10.9117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 12 13  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005684-3D
FYIcenter.com

 39 40  0  0  0  0  0  0  0  0999 V2000
    1.1049   -0.1405   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4903    0.1759   -0.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502    0.5236    0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958    0.1162    2.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3933    0.3776    3.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015   -0.0266    4.6142 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108   -0.8443    4.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668   -1.4139    3.9428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519   -0.9475    6.1612 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592   -1.7754    6.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1795   -3.0466    5.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9433   -3.7749    6.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8795   -3.3268    7.2044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701   -2.1009    7.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9215   -1.5498    8.7624 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5728   -1.2974    7.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5998    1.0799    3.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0869    1.4902    2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2476    2.2140    1.8513 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3031    1.8968    2.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    1.2350    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9302    1.6798   -0.3471 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0411    2.0714   -1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153   -0.3001   -1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503    0.6913    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418   -1.0716    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708   -0.4363    2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4765    0.1756    5.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919   -0.1038    6.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852   -3.4675    5.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1257   -4.7593    5.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980   -0.3099    7.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1489    1.3259    4.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2373    2.2560    2.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4025    0.8170    2.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1637    2.4189    3.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938    2.7254   -2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1851    2.6401   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208    1.2056   -1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  2  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
$$$$

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2023-11-18, 2513👍, 0💬