Molecule FYI-1002323

A

Molecule Summary:

ID: FYI-1002323
Names:
InChIKey: KXDROGADUISDGY-UHFFFAOYSA-N
SMILES: N/C(=N\\C(=O)c1nc(Cl)c(N)nc1N)NCc2ccccc2

Received at FYIcenter.com on: 2023-02-27

Molecule ID: FYI-1002323 Edit

Molecule Structure InChIKey: KXDROGADUISDGY-UHFFFAOYSA-N

Molecule Structure SMILES String: N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCc2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002323
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
   13.3368    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    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  7  1  0  0  0  0
  9 20  1  0  0  0  0
  9 10  2  0  0  0  0
 11  5  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14  4  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002323-3D
FYIcenter.com

 36 37  0     0  0  0  0  0  0999 V2000
    5.2794   -1.9997   -0.9050 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1552    1.0107   -0.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069   -1.2314    0.3901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843   -0.9051    0.2679 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699   -0.7840   -0.3590 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671    1.6759    0.2594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764   -3.0558    0.7992 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    2.5837    0.7089 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962    0.7377   -0.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1750   -0.4083    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1342   -1.4430    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6911    0.3871    1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6090   -0.2599   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    0.2925    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8028   -1.7201    0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072    0.0727    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9328    1.4962    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6572    1.3472    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5750    0.7002   -1.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0991    1.5038   -0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9923    0.6039   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043   -0.6042   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186   -1.8235    1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646   -2.2939   -0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3523    0.2752    2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2060   -0.8788   -2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2440   -1.9099    0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0649    1.9733    1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9188    0.8226   -2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8510    2.2515   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608   -3.5404    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364   -3.6051    0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5949    3.4496    0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817    2.6512    0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9671   -0.0884   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7912    1.6387    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 16  2  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 27  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  2  0  0  0  0
  5 14  1  0  0  0  0
  5 22  2  0  0  0  0
  6 17  1  0  0  0  0
  6 21  2  0  0  0  0
  7 15  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 17  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 21  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 18  1  0  0  0  0
 12 25  1  0  0  0  0
 13 19  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-03-17, 2015👍, 0💬