Molecule FYI-1002503

A

Molecule Summary:

ID: FYI-1002503
Names:
InChIKey: XGJHFMDABHRCEO-UHFFFAOYSA-N
SMILES: CCc3nc(c1ccc(F)cc1)c(c2ccnc(N(C(C)=O)C(C)=O)c2)s3

Received at FYIcenter.com on: 2023-04-05

Molecule ID: FYI-1002503 Edit

Molecule Structure InChIKey: XGJHFMDABHRCEO-UHFFFAOYSA-N

Molecule Structure SMILES String: CCc3nc(c1ccc(F)cc1)c(c2ccnc(N(C(C)=O)C(C)=O)c2)s3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002503
FYIcenter.com

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4249   10.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7804    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7804    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9524    5.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3851    6.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524    7.7429    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1198    6.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524    5.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7165    7.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7569    6.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   14.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 17  1  0  0  0  0
  6 16  1  0  0  0  0
 11 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002503-3D
FYIcenter.com

 45 47  0  0  0  0  0  0  0  0999 V2000
    1.0999    0.5313   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241    0.0290   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678   -0.9861   -1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116   -2.2792   -0.9237 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0954   -2.9595   -2.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9606   -4.4195   -2.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756   -5.0034   -1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429   -6.3786   -1.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910   -7.1747   -2.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417   -8.4854   -2.3607 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -6.6302   -2.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528   -5.2601   -2.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224   -2.1453   -3.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -2.4468   -4.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815   -3.4555   -5.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9872   -3.8559   -6.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0967   -3.2760   -6.9084 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6450   -2.2162   -6.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8079   -1.6069   -6.8712 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1304   -1.9680   -8.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0119   -2.1537   -9.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2970   -2.1374   -8.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6742   -0.8153   -6.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8238   -0.1016   -6.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6053   -0.6744   -4.8798 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929   -1.7874   -5.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584   -0.4972   -2.6057 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8443    1.2482    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828   -0.2958   -0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752    1.0294   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227   -0.4289    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250    0.8717   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984   -4.3804   -0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016   -6.8253   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508   -7.2712   -3.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -4.8609   -3.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915   -3.9711   -4.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023   -4.6936   -6.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0296   -1.8493   -8.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9816   -3.2027   -9.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2189   -1.5262  -10.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6885    0.0515   -7.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7441   -0.6617   -6.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9243    0.8954   -6.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5096   -0.9445   -4.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  2  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  2  0  0  0  0
 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  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
 26 45  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-26, 2675👍, 0💬