Molecule FYI-1003017

A

Molecule Summary:

ID: FYI-1003017
Names:
InChIKey: KXOJSCMWBARADF-UHFFFAOYSA-N
SMILES: CCCC(CCC)CCNc2c(F)c(SCc1ccc(C(=O)O)cc1)c(F)c(F)c2S(N)(=O)=O

Received at FYIcenter.com on: 2023-05-06

Molecule ID: FYI-1003017 Edit

Molecule Structure InChIKey: KXOJSCMWBARADF-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCC(CCC)CCNc2c(F)c(SCc1ccc(C(=O)O)cc1)c(F)c(F)c2S(N)(=O)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003017
FYIcenter.com

 34 35  0  0  0  0  0  0  0  0999 V2000
    8.4871    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   10.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373   10.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    7.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    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  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  2  0  0  0  0
 10  5  2  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
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 10  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 23  2  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 30  2  0  0  0  0
 33 29  1  0  0  0  0
 34 33  2  0  0  0  0
 34 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003017-3D
FYIcenter.com

 63 64  0  0  0  0  0  0  0  0999 V2000
    4.2873    0.0048    7.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9222    1.1871    6.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5787    1.1420    5.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2520   -0.0832    4.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298   -0.1899    4.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849   -1.3764    3.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6244   -2.7327    4.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0318   -0.0075    3.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5555    0.0700    3.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1156   -1.0857    4.0623 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5006   -1.2363    4.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4229   -0.2025    3.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9829    0.9133    3.3059 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8031   -0.2942    4.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9479    0.9650    3.5999 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819    2.4032    4.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2579    3.6098    4.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9573    4.5069    3.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7510    5.6392    3.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8724    5.8750    3.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7219    7.0871    3.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3163    7.5926    4.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8025    7.5600    2.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1858    4.9765    4.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3888    3.8501    5.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2789   -1.4384    4.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5889   -1.5772    5.0459 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4146   -2.4613    5.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9286   -3.5412    5.7476 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0472   -2.3753    4.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0908   -3.7823    5.3033 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8927   -5.0411    4.5235 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2267   -4.0170    6.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8029   -3.7301    4.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8760    0.1464    8.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3736   -0.0962    7.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8839   -0.9313    7.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574    2.1041    7.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341    1.2680    6.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6602    1.1908    5.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3086    2.0600    4.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733   -0.9849    5.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914    0.7325    3.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852   -0.2524    5.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103   -1.3023    2.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977   -1.3193    3.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7013   -2.8583    4.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854   -3.5323    3.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284   -2.8660    5.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902    0.8761    2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7947   -0.8774    2.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8294    0.9928    3.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9593    0.1203    2.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6088   -1.9662    3.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4035    2.1525    5.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3439    2.6506    4.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0877    4.3365    2.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4532    6.3393    2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4431    6.9724    1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0487    5.1581    5.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6530    3.1664    5.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3280   -5.6643    5.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2632   -5.5122    3.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  2 38  1  0  0  0  0
  2 39  1  0  0  0  0
  3  4  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 42  1  0  0  0  0
  5  6  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  6  7  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  8  9  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  9 10  1  0  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
 10 11  1  0  0  0  0
 10 54  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  2  0  0  0  0
 18 19  2  0  0  0  0
 18 57  1  0  0  0  0
 19 20  1  0  0  0  0
 19 58  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 59  1  0  0  0  0
 24 25  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  2  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 1137👍, 0💬