Molecule FYI-1006639

A

Molecule Summary:

ID: FYI-1006639
Names:
InChIKey: NHXYQSGFAOJRCG-UHFFFAOYSA-N
SMILES: Cc3c(c1ccc(O)cc1)c(=O)oc4cc(OCCn2ccnn2)ccc34

Received at FYIcenter.com on: 2024-01-07

Molecule ID: FYI-1006639 Edit

Molecule Structure InChIKey: NHXYQSGFAOJRCG-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc3c(c1ccc(O)cc1)c(=O)oc4cc(OCCn2ccnn2)ccc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1006639
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
   11.9153    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.3833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5526    7.0000    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  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  2  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  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  2  0  0  0  0
 14  7  1  0  0  0  0
 15  3  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
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
 22 23  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006639-3D
FYIcenter.com

 44 47  0  0  0  0  0  0  0  0999 V2000
   -0.2722   -3.0058   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655   -1.5251   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8135   -1.0002   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0158   -1.8603   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860   -2.2984    1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7501   -3.0722    1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3387   -3.4063   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4824   -4.1463   -0.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7797   -2.9886   -1.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6172   -2.2156   -1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478    0.4752    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1752    0.9608    0.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9321    1.2918   -0.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    0.7643   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992    1.7058    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231    1.2776    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8160    2.1072   -0.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121    3.3803    0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9038    4.1878    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7450    5.4731    1.2248 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    6.7172    0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5582    7.5569    1.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991    6.8205    2.8452 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256    5.5389    2.5287 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848   -0.0912   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -1.0249   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943   -0.6090   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655   -3.6299   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460   -3.3210    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549   -3.2475   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1384   -2.0245    2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1841   -3.3914    2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7852   -4.3198    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2559   -3.2512   -2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1972   -1.8795   -2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1293    2.7545   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976    3.2189    1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417    3.9525    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2148    4.3564   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242    3.6613    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0978    6.8947   -0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5212    8.6384    1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0133   -0.4453    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967   -2.0796    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  2  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  2  0  0  0  0
 15 16  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-15, 203👍, 0💬