Molecule FYI-1005953

A

Molecule Summary:

ID: FYI-1005953
Names:
InChIKey: GVGOZYJHWUIVHV-ZDUSSCGKSA-N
SMILES: C[C@@H](CC(=O)/N=C(N)/NCCCc1c[nH]cn1)C2CCCCC2

Received at FYIcenter.com on: 2023-11-24

Molecule ID: FYI-1005953 Edit

Molecule Structure InChIKey: GVGOZYJHWUIVHV-ZDUSSCGKSA-N

Molecule Structure SMILES String: C[C@@H](CC(=O)/N=C(N)/NCCCc1c[nH]cn1)C2CCCCC2

Download SDF Download SVG Structure in 2D SDF:

FYI-1005953
FYIcenter.com

 23 24  0  0  1  0  0  0  0  0999 V2000
   14.3401    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1276    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.7833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1276    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    5.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1276    6.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    5.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  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
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 13  1  0  0  0  0
 18  2  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005953-3D
FYIcenter.com

 52 53  0     1  0  0  0  0  0999 V2000
    0.1933   -0.3722    0.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691    1.9067    0.2985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976    1.7352   -0.1456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5717    3.8714    0.1980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0089   -2.0244    0.1072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1545   -1.7385   -0.3894 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982   -1.2452    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1829   -0.2610    0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6753   -0.9910   -1.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9018   -1.1548    0.3846 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6772   -0.2945    0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1704   -1.0235   -1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9480   -0.0502   -0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738    0.3164    0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803   -1.9249    1.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857    0.5403    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838    2.4998    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880    2.3804   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9447    1.3322   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1333    0.3171    0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2229   -0.6750    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5539   -0.5233   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1967   -2.6212   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7487   -2.2630    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8662    0.7764    0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0446   -0.4914    2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702   -1.7511   -2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2765   -0.0208   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523   -1.6451   -0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1977    0.4613    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0881   -1.2693    0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5526   -2.0402   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3346   -0.7780   -2.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6676    0.9786   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0210   -0.1484   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7113    0.7267    1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734    0.9332   -0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663   -1.4885    2.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022   -1.9283    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995   -2.9696    1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322    2.5519    0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8924    1.8445   -0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635    0.8038   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1914    2.9277    0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358    3.0896   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1960   -0.2191    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4008    0.8381    1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2867    4.3741    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095    4.4297    0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1339   -2.4980    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1131    0.3979   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2953   -3.6939   -0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 41  1  0  0  0  0
  3 17  2  0  0  0  0
  3 18  1  0  0  0  0
  4 17  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  5 21  1  0  0  0  0
  5 23  1  0  0  0  0
  5 50  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  2  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 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  2  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-01, 1466👍, 0💬