Molecule FYI-1004035

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A

Molecule Summary:

ID: FYI-1004035
Names:
InChIKey: LCWNTBODKIGGAV-UHFFFAOYSA-N
SMILES: C=Cc3ccc(CSc2nnc(c1ccncc1)o2)cc3

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

Molecule ID: FYI-1004035 Edit

Molecule Structure InChIKey: LCWNTBODKIGGAV-UHFFFAOYSA-N

Molecule Structure SMILES String: C=Cc3ccc(CSc2nnc(c1ccncc1)o2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004035
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
   12.5341    7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3217    8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    6.2203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    6.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    5.0494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    3.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    4.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  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  2  0  0  0  0
 13 12  1  0  0  0  0
 13  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 14  1  0  0  0  0
 20  6  1  0  0  0  0
 21 20  2  0  0  0  0
 21  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004035-3D
FYIcenter.com

 34 36  0  0  0  0  0  0  0  0999 V2000
    3.0780    1.2534   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571    0.0196   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686   -1.1701   -0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -2.4235   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223   -3.5787   -0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6055   -3.5046   -1.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -4.7404   -1.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5185   -5.5471   -3.3373 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353   -6.8258   -3.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352   -7.1148   -3.0384 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112   -8.2017   -3.6761 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5229   -8.5010   -4.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6216   -9.5497   -5.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6771  -10.4668   -5.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7304  -11.4536   -6.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8194  -11.5835   -7.6252 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8103  -10.6910   -7.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6703   -9.6716   -6.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4389   -7.6676   -4.7663 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8795   -2.2565   -2.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2163   -1.1047   -1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945    2.0830    0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893    1.4745   -0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468   -0.1404    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111   -2.5132    0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -4.5351   -0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4368   -5.4438   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3683   -4.4585   -2.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4471  -10.4214   -4.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5313  -12.1883   -6.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0911  -10.8179   -8.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8294   -8.9904   -6.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150   -2.1674   -2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490   -0.1560   -2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  2  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
$$$$

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2023-08-17, 1228👍, 0💬