Molecule FYI-1003886

A

Molecule Summary:

ID: FYI-1003886
Names:
InChIKey: VTROMTXAGXMRGQ-UHFFFAOYSA-N
SMILES: O=C(CCSc1nnnn1c2ccccc2)Nc4ccc3OCCOc3c4

Received at FYIcenter.com on: 2023-08-03

Molecule ID: FYI-1003886 Edit

Molecule Structure InChIKey: VTROMTXAGXMRGQ-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CCSc1nnnn1c2ccccc2)Nc4ccc3OCCOc3c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003886
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.4281    5.3353    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    5.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.3353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    4.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    3.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    1.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1276    1.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1276    2.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    3.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    4.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    5.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.2047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8188    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8592    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1907    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817    1.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4413    2.7388    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  2  0  0  0  0
  6  4  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  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  1  0  0  0  0
 14  9  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16  7  1  0  0  0  0
 17  1  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 21 17  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003886-3D
FYIcenter.com

 44 47  0     0  0  0  0  0  0999 V2000
    3.6786    1.0366    1.1479 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0507   -0.5528   -1.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0540    0.0931    0.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638    2.7341    1.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726    1.5895   -0.7378 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929   -1.1513   -0.3390 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -1.8575   -1.4034 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7856   -0.1508   -1.0373 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953   -1.2407   -1.8266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3132    0.1334   -0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8035    0.4561    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246    1.2211   -0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4416   -0.5729   -1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6267   -0.9226   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177    0.5027   -1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0148    1.1864    1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150    2.4902   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7243    1.5670    0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273    2.5593    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0152    2.3002    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524   -1.5174    0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8473   -0.1431   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7673   -1.2417    1.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059   -2.1528   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6226   -1.6059    2.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388   -2.5169    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4304   -2.2433    1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9243   -1.3232   -2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8733    0.4068   -1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1578   -1.8827    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6917   -0.9891    0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351    0.2351   -2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3938    1.4513    2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242    3.4409   -1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366    1.7143   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714    2.1233    1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    1.3011   -1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4404    2.7139   -0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362    3.3994    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890   -0.8811    2.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431   -2.3676   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620   -1.4205    3.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607   -3.0101   -0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201   -2.5306    2.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 22  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 20  2  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 22  2  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 2349👍, 0💬