Molecule FYI-1004038

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A

Molecule Summary:

ID: FYI-1004038
Names:
InChIKey: BTIVMESQJSOEIF-UHFFFAOYSA-N
SMILES: COc3ccc(CSc2nnc(c1ccncc1)o2)cc3

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

Molecule ID: FYI-1004038 Edit

Molecule Structure InChIKey: BTIVMESQJSOEIF-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3ccc(CSc2nnc(c1ccncc1)o2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004038
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 O   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  1  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-1004038-3D
FYIcenter.com

 34 36  0     0  0  0  0  0  0999 V2000
   -0.7123    1.8374   -0.0833 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176    0.5039   -0.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8034   -0.5658    0.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    2.2044   -0.2086 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796    2.7265   -0.2217 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9151   -2.1685    0.1081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834   -0.0807    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034    0.0938    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3688   -0.5442   -0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3827    0.2197    1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4524   -0.4073    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7532   -0.7076   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7672    0.0564    1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9993   -0.1373   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0165    0.9048   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    1.6984   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3530    0.1750   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024   -1.4640    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2627   -0.8678   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5904   -2.4334    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4404   -1.0437   -0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578   -0.3218    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802   -0.4716   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8366   -0.7802   -1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8610    0.5791    2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2223   -1.0708   -1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3065    0.2916    2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7076    1.1959   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622   -1.7684    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.6775   -0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337   -3.4831    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5122   -1.1103   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1029   -2.0530   -1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3236   -0.3405   -1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  2  0  0  0  0
  6 19  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
$$$$

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2023-09-05, 1564👍, 0💬