Molecule FYI-1005532

A

Molecule Summary:

ID: FYI-1005532
Names:
InChIKey: SQNUVKZRLAKKTO-UHFFFAOYSA-N
SMILES: NCCCn3c(C1CCNCC1)nc2cc(C(N)=O)ccc23

Received at FYIcenter.com on: 2023-11-02

Molecule ID: FYI-1005532 Edit

Molecule Structure InChIKey: SQNUVKZRLAKKTO-UHFFFAOYSA-N

Molecule Structure SMILES String: NCCCn3c(C1CCNCC1)nc2cc(C(N)=O)ccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1005532
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    8.0423    6.4271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8299    7.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6175    6.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050    7.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926    6.4271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    6.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225    8.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629    9.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719   10.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403   11.1048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    8.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768    5.9562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442    3.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3790    0.7493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6852    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9830    3.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0463    5.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  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
 12  7  1  0  0  0  0
 13  6  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 20 16  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 14  1  0  0  0  0
 22  5  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005532-3D
FYIcenter.com

 45 47  0     0  0  0  0  0  0999 V2000
    5.8920   -0.1018   -0.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922    0.6367   -0.3711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8239   -2.4619   -0.1043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149   -1.4473    0.3028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9475    5.0810    1.0352 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236   -2.1646    0.5524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4361   -0.7769    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343   -1.7623    1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145   -1.2438   -1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369   -0.5570    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3450   -1.9972    1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5181   -1.4991   -1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722    0.5082   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1211    1.8241   -0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825   -0.8012    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390    2.8663    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089    1.3978   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989   -1.2680    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489    4.0967   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555   -0.3924   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3126    0.9165   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9265   -0.8537    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9163    0.1737    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169   -1.3769    2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3188   -2.7219    1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075   -2.1624   -1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283   -0.4961   -2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8728   -1.0794    1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5915   -2.7493    1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0528   -0.5594   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8901   -1.8903   -2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3719   -3.3497   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255    2.2326   -1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339    1.5607   -1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704    2.4201    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151    3.1654    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246    2.4137   -0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6178   -2.2901    0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9814    3.8117   -0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5189    4.5501   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347    1.5952   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712    4.6780    1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336    5.8716    0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995   -2.8409    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711   -2.5080    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 32  1  0  0  0  0
  4 10  2  0  0  0  0
  4 15  1  0  0  0  0
  5 19  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6 22  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  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 22  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-09, 1745👍, 0💬