Molecule FYI-1002419

A

Molecule Summary:

ID: FYI-1002419
Names:
InChIKey: VNVKSDCWJDOWNE-UHFFFAOYSA-N
SMILES: O=C(Nc2n[nH]c3nc(c1ccc(O)cc1)c(Br)cc23)C4CC4

Received at FYIcenter.com on: 2023-03-16

Molecule ID: FYI-1002419 Edit

Molecule Structure InChIKey: VNVKSDCWJDOWNE-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Nc2n[nH]c3nc(c1ccc(O)cc1)c(Br)cc23)C4CC4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002419
FYIcenter.com

 23 26  0  0  0  0  0  0  0  0999 V2000
   14.5327    1.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1634    1.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7307    2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3613    3.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4246    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2265    0.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0551    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6225    3.7034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    3.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5531    5.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1837    4.9158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    3.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3163    2.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7489    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1183    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5509    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    2.8235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.6111    0.0000 C   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  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 14 10  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16  8  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002419-3D
FYIcenter.com

 36 39  0     0  0  0  0  0  0999 V2000
    1.7885   -2.9198    0.3804 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2385    1.4740    0.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2481    0.0383   -0.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120   -0.1268    0.2406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3619    1.9420   -0.0556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562    2.2546   -0.1434 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    1.1916   -0.0958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8601   -0.7627    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9299   -0.8976   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8312   -1.9144   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8437    0.3230    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536    0.6148    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523    0.0748    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274    1.1763   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495   -1.1824    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525   -0.0459    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   -1.2304    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008   -0.0225   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554   -0.1597   -1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399    0.1358    1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1492   -0.1389   -1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2336    0.1566    1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8882    0.0192   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1443   -0.9626    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9173   -1.1946   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9294   -0.2280   -1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0795   -2.8942   -0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1053   -1.9281   -1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634   -1.1258    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0495   -2.0771    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014    3.2258   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938   -0.2837   -2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447    0.2442    2.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6535   -0.2466   -2.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979    0.2801    2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5954    0.1554    0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3 23  1  0  0  0  0
  3 36  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6 14  1  0  0  0  0
  6 31  1  0  0  0  0
  7 14  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-05, 2419👍, 0💬