Molecule FYI-1005968

A

Molecule Summary:

ID: FYI-1005968
Names:
InChIKey: ISBHYKVAFKTATD-UHFFFAOYSA-N
SMILES: CNC3CCN(c2cc(=NCC1CC1)[nH]c(=N)[nH]2)C3

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

Molecule ID: FYI-1005968 Edit

Molecule Structure InChIKey: ISBHYKVAFKTATD-UHFFFAOYSA-N

Molecule Structure SMILES String: CNC3CCN(c2cc(=NCC1CC1)[nH]c(=N)[nH]2)C3

Download SDF Download SVG Structure in 2D SDF:

FYI-1005968
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
    9.1650    8.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7727    8.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9498    7.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498    7.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172    6.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   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
    6.2498    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6747    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3824    6.2354    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  2  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 13  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 18  7  1  0  0  0  0
 19  6  1  0  0  0  0
 19  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005968-3D
FYIcenter.com

 41 43  0     1  0  0  0  0  0999 V2000
   -1.6916   -0.3420    0.0700 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854    0.4531    0.2254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2061   -1.2864    0.1299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041    1.8686   -0.0085 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    2.2821    0.0701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602    4.0560   -0.0832 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7596   -1.1618    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3560   -2.4194   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5768   -1.1031   -0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834   -0.9399    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8196   -1.2704   -0.3029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9565   -2.2953    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0995    0.0492   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5385   -1.7940    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6391    0.5479    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609    0.9487    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355    0.0252    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9913   -0.2856   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803    2.6671   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2061   -0.7669    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7007   -3.1361   -0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1955   -2.8604    0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5637   -0.6612   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0678   -0.9384   -1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518   -1.3762    1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692   -1.4731   -0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600   -1.4796   -1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122   -3.3184    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537   -2.2758    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070    0.4760    0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2790    0.7841   -0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8852   -2.1161    0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656   -2.1909   -0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7269    1.1443    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6029   -2.2101   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185   -1.0375    0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6826    0.7336   -0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0420   -0.3802   -0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9363   -0.4247   -1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    4.6966   -0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0112    4.3932   -0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  2 34  1  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  3 35  1  0  0  0  0
  4 15  2  0  0  0  0
  4 19  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  2  0  0  0  0
  6 19  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  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 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-01, 1862👍, 0💬