Molecule FYI-1004233

A

Molecule Summary:

ID: FYI-1004233
Names:
InChIKey: FBZXVLKGAAWMCE-UIGHHBECSA-N
SMILES: O=C(Cc1cc(O)n[nH]1)N/N=C/C(Cl)=C/c2ccccc2

Received at FYIcenter.com on: 2023-08-23

Molecule ID: FYI-1004233 Edit

Molecule Structure InChIKey: FBZXVLKGAAWMCE-UIGHHBECSA-N

Molecule Structure SMILES String: O=C(Cc1cc(O)n[nH]1)N/N=C/C(Cl)=C/c2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1004233
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
    9.6996    1.5624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2707    1.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6402    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2095    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3402    2.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4033    3.5318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.9624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.5624    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  6  2  0  0  0  0
  9  8  1  0  0  0  0
  9  4  1  0  0  0  0
 10  2  1  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  1  0  0  0  0
 15 13  2  0  0  0  0
 16 15  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-1004233-3D
FYIcenter.com

 34 35  0     0  0  0  0  0  0999 V2000
    2.4101   -0.5284    1.7139 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.4187    1.0770    1.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755   -1.4017    1.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6476    1.0579   -0.9447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7211    1.7245   -0.4509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846   -0.8331   -0.6194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -0.7515    0.1134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6613   -0.2299   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6467   -1.2223   -0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6892   -0.4401    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4119    0.8627    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643   -1.1671    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6585    0.2402   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0831    1.4946    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5347   -0.8356   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2610    0.0466   -0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4104    1.6769    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8620   -0.6533   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2999    0.6030    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526   -0.2865    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987   -0.4340   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0506   -2.2409   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484   -1.0370   -1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1595    1.3508   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9789   -1.3370    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8960    2.6925   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290   -0.6443   -1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4004    2.3399    0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2065   -1.8197   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868    0.1917   -1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7514    2.6549    0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5548   -1.4895   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3334    0.7448    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8359   -0.2539   -1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 27  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  2  0  0  0  0
 15 29  1  0  0  0  0
 16 20  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-10, 2664👍, 0💬