Molecule FYI-1004236

A

Molecule Summary:

ID: FYI-1004236
Names:
InChIKey: NEKJTXBBMBJLMI-UHFFFAOYSA-N
SMILES: Cc3nn2c(COc1ccc(NC(=O)C(C)C)cc1)nnc2c4ccccc34

Received at FYIcenter.com on: 2023-08-23

Molecule ID: FYI-1004236 Edit

Molecule Structure InChIKey: NEKJTXBBMBJLMI-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc3nn2c(COc1ccc(NC(=O)C(C)C)cc1)nnc2c4ccccc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1004236
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
   13.2131    5.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7805    3.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4111    3.5843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    2.2527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2846    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2215    0.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5908    0.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0234    2.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0867    3.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7172    2.8350    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  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  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  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 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 11  1  0  0  0  0
 19 18  2  0  0  0  0
 19  8  1  0  0  0  0
 20  5  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22  4  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28  2  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004236-3D
FYIcenter.com

 49 52  0     0  0  0  0  0  0999 V2000
    0.2928   -0.9407    0.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4734    0.6130    1.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7967   -0.4619   -0.3581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138    0.8428   -0.6775 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7502   -2.3289    0.2929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317   -2.5952   -0.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6606    0.1622   -0.5423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1331   -0.2284    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9549   -1.0461    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066    1.1348   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6622    1.6098   -0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776   -1.4677   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838   -1.2642   -0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3530   -0.7384    0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1066    1.9843    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0105    0.7302   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4956    3.0714   -0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4487    0.1145    0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3257    1.4694    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6397    0.5035    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164   -0.6675    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3102   -0.1147   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179    1.7727    0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -0.5879   -0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -0.4378   -1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852   -0.0686    0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347   -0.7148   -1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350   -0.3458    1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1248   -2.1991   -1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   -0.4551   -1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4645   -1.7905    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0463    3.0422   -0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8615    1.1107   -1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701    3.2693   -1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7007    3.6893   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1736    3.3418   -1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4011   -0.2763    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1839    2.1275    0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611    2.7127    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7669    1.9814    0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0422    1.4355    1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9448   -1.0079    0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7528   -0.4468   -0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2205   -1.3313   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9630    0.1022   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8820   -0.4787   -2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583    0.1736    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579   -0.9649   -2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293   -0.3093    2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 12  2  0  0  0  0
  7 20  1  0  0  0  0
  7 22  1  0  0  0  0
  7 45  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 21 27  2  0  0  0  0
 21 28  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-10, 1796👍, 0💬