Molecule FYI-1003455

A

Molecule Summary:

ID: FYI-1003455
Names:
InChIKey: VBIMXFCGAZTEQB-LZEUUTFHSA-N
SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)O[C@H]2[C@H]4CO[C@H]3OC[C@@H]2[C@H]3C4)S(=O)(=O)c7ccc6nc(NC5CC5)sc6c7

Received at FYIcenter.com on: 2023-06-20

Molecule ID: FYI-1003455 Edit

Molecule Structure InChIKey: VBIMXFCGAZTEQB-LZEUUTFHSA-N

Molecule Structure SMILES String: CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)O[C@H]2[C@H]4CO[C@H]3OC[C@@H]2[C@H]3C4)S(=O)(=O)c7ccc6nc(NC5CC5)sc6c7

Download SDF Download SVG Structure in 2D SDF:

FYI-1003455
FYIcenter.com

 47 53  0  0  1  0  0  0  0  0999 V2000
    9.3466    5.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1625    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9783    5.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1625    7.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9783    8.3462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7941    7.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098    8.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    7.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415    8.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415    9.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0573   10.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0573   11.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415   12.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256   11.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256   10.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415   13.8159    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098    5.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7941    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098    4.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    3.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765    4.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994    3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9451    1.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827    2.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022    0.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    1.6848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098    9.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9783    9.7136    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6109    9.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2946   10.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1625   10.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1625   11.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3466   12.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5309   11.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5309   10.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3466    9.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8314    9.9748    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6351   11.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8314   12.1873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0025   11.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6862   12.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8704   12.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6862   13.6326    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  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  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  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 10  1  0  0  0  0
 16 13  1  0  0  0  0
  8 17  1  1  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  6  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
 24 23  1  6  0  0  0
 25 24  1  0  0  0  0
 25 21  1  0  0  0  0
 25 26  1  6  0  0  0
 27 26  1  0  0  0  0
 28 27  1  6  0  0  0
 28 24  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 30 22  1  0  0  0  0
  7 31  1  6  0  0  0
 32  5  1  0  0  0  0
 33 32  2  0  0  0  0
 34 32  2  0  0  0  0
 35 32  1  0  0  0  0
 36 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 39  2  0  0  0  0
 40 35  1  0  0  0  0
 41 39  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  2  0  0  0  0
 43 38  1  0  0  0  0
 44 42  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 47 45  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003455-3D
FYIcenter.com

 88 94  0     1  0  0  0  0  0999 V2000
   -2.9023    2.8537   -1.4929 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4191   -2.3783   -0.3314 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2257   -3.4461   -4.8557 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6585   -2.7966    2.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9490   -1.7363    4.1000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7984    0.3135    1.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3225    1.2643   -0.9102 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284    3.5535   -0.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262    2.2340   -2.6720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6950    4.0610   -1.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233    0.8184   -0.3206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6636    3.1122   -0.3189 N   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2622   -3.6744    1.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2872   -1.3128    1.0924 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6286   -1.4409    2.3212 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8930   -1.0273    1.0483 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4107    0.4207    2.9740 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1675    0.2728    1.4563 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8219   -0.1466    3.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6013   -2.3649    2.9956 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0369   -2.2366    0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4475   -0.4251    3.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871    0.8401   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826    1.3039   -1.5210 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5544    2.4962   -1.2001 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7617    0.1283   -2.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4275   -3.9062    1.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8374   -3.9013    1.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2159   -5.1848    1.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704    2.1157   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6885   -0.8283   -2.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750    3.6068    1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036    4.5060    1.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7778   -2.4586    0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165   -1.9234   -2.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0177   -0.6175   -4.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289    1.6414   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4922   -0.6565   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636    0.2842   -0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5609   -0.2695    0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629    4.9142    3.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065    5.7395    0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9863    2.0503    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733   -2.8079   -2.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8745   -1.5018   -4.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8071    1.1084    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024   -2.5971   -4.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5612   -1.9689    2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5755   -0.8108    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324    1.4729    3.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6989    1.1151    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5590    0.5025    2.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1318   -0.3098    4.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989   -3.2570    3.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1460   -2.0195    0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6194   -2.9957    0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191    0.0568    4.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488   -0.5092    3.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5430    0.4280    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2664    1.6834   -2.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474    2.8805   -2.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571   -0.4415   -1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500    0.5193   -2.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2610   -3.4847    2.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6030   -3.4551    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9917   -3.7736    0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5641   -5.6043    2.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9542   -5.9185    1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864    2.0306    0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9865    1.1336   -0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7881   -4.5017    0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7465    3.2140    0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994    4.1888    0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892    2.7529    1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0643    3.9471    1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643   -2.1015   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    0.2334   -4.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419   -0.0493   -1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2862    5.5029    3.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5654    5.5168    3.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094    4.0307    3.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893    6.3843    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035    6.3297    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053    5.4748   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1963    3.1042    0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4844   -3.6605   -2.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316   -1.3377   -5.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6301    1.4386    1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 12  1  0  0  0  0
  1 37  1  0  0  0  0
  2 34  1  0  0  0  0
  2 38  1  0  0  0  0
  3 47  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  7 23  2  0  0  0  0
  8 25  1  0  0  0  0
  8 72  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 59  1  0  0  0  0
 12 30  1  0  0  0  0
 12 32  1  0  0  0  0
 13 27  1  0  0  0  0
 13 34  1  0  0  0  0
 13 71  1  0  0  0  0
 14 34  2  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 48  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 16 49  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 60  1  0  0  0  0
 25 30  1  0  0  0  0
 25 61  1  0  0  0  0
 26 31  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 64  1  0  0  0  0
 28 29  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 41  1  0  0  0  0
 33 42  1  0  0  0  0
 33 75  1  0  0  0  0
 35 44  1  0  0  0  0
 35 76  1  0  0  0  0
 36 45  2  0  0  0  0
 36 77  1  0  0  0  0
 37 39  2  0  0  0  0
 37 43  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 78  1  0  0  0  0
 40 46  1  0  0  0  0
 41 79  1  0  0  0  0
 41 80  1  0  0  0  0
 41 81  1  0  0  0  0
 42 82  1  0  0  0  0
 42 83  1  0  0  0  0
 42 84  1  0  0  0  0
 43 46  2  0  0  0  0
 43 85  1  0  0  0  0
 44 47  2  0  0  0  0
 44 86  1  0  0  0  0
 45 47  1  0  0  0  0
 45 87  1  0  0  0  0
 46 88  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-08, 2634👍, 0💬