Molecule FYI-1004184

A

Molecule Summary:

ID: FYI-1004184
Names:
InChIKey: PTLMCGCUFMCXID-UHFFFAOYSA-M
SMILES: CC(=O)[O-].CC(C)(C(=O)O)c4ccc(C(O)CCCN3CCC(C(O)(c1ccccc1)c2ccccc2)CC3)cc4

Received at FYIcenter.com on: 2023-08-21

Molecule ID: FYI-1004184 Edit

Molecule Structure InChIKey: PTLMCGCUFMCXID-UHFFFAOYSA-M

Molecule Structure SMILES String: CC(=O)[O-].CC(C)(C(=O)O)c4ccc(C(O)CCCN3CCC(C(O)(c1ccccc1)c2ccccc2)CC3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1004184
FYIcenter.com

 41 43  0  0  0  0  0  0  0  0999 V2000
   14.8479    8.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4394    8.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7351    9.9465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7351    7.5069    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.4214    2.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0342    2.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9396    3.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9553    3.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1998    4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1209    5.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7973    5.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5528    3.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6317    2.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7184    5.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9629    7.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8840    8.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    9.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0496   10.4989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2942   11.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2152   12.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917   12.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7671   11.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7261   10.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127   13.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573   14.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808   15.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254   16.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465   17.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229   16.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783   15.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681   11.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446   11.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789    9.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025    9.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729   10.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892   12.7332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3949    5.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7897    0.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4661    0.4236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8686    0.0000    0.0000 O   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  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  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
 13  8  1  0  0  0  0
 14 11  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 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 18  1  0  0  0  0
 24 21  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 30 25  1  0  0  0  0
 31 24  1  0  0  0  0
 32 31  2  0  0  0  0
 33 32  1  0  0  0  0
 34 33  2  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
 36 31  1  0  0  0  0
 37 24  1  0  0  0  0
 38 14  1  0  0  0  0
 39  6  1  0  0  0  0
 40 39  2  0  0  0  0
 41 39  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004184-3D
FYIcenter.com

 83 85  0  0  1  0  0  0  0  0999 V2000
    2.1591    2.6140   -0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    2.4241   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684    3.4742   -0.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0583    1.2381   -0.5559 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.5797    0.9470    6.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6172   -0.0894    6.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150   -1.4606    5.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1815   -0.2783    8.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1332   -0.9846    8.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6834    0.5076    9.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1494    0.3765    6.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7095    0.5743    5.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4178    1.0237    4.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702    1.2860    5.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0868    1.7869    5.3582 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0644    1.2930    6.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    3.3222    5.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525    4.0586    6.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0881    5.5864    6.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265    6.2066    7.7523 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    5.8594    8.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9698    6.5244    9.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    8.0545    9.5281 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0981    8.7585    8.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0681    8.3243    7.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9293   10.2953    8.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8727   10.9294   10.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7121   12.3105   10.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5979   13.0924    9.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501   12.4939    7.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8272   11.1123    7.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5131    8.3706    9.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5914    8.3454    8.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8841    7.9952    8.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1391    7.6786   10.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1025    7.7234   10.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8051    8.0697   10.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4836    8.3900    8.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015    7.6548    7.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8762    1.0659    7.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1878    0.6194    7.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7884    3.5296   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854    1.7706   -0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9899    2.6809   -1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6194    0.5941    6.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5457    1.8959    6.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3508    1.1643    5.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8186   -1.8715    6.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6981   -1.3946    4.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967   -2.1973    6.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2613    0.2921    9.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3760    0.3787    4.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1596    1.1602    3.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8566    1.3477    4.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235    1.6626    7.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9533    3.5635    4.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6800    3.6880    4.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.7608    6.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4059    3.7316    7.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914    5.8725    6.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163    5.9525    5.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4436    6.0680    7.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7161    4.7872    8.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9360    6.1735    9.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2305    6.1705   10.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9053    8.3982   10.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3644    8.8041    6.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9617   10.3501   11.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   12.7726   11.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4777   14.1682    9.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5627   13.1020    6.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8912   10.7016    6.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4235    8.5890    7.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6839    7.9654    8.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1423    7.3989   10.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3031    7.4835   12.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278    8.0896   11.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3561    9.4690    8.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504    8.1062    9.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138    8.0962    6.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0336    7.8381    7.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1858    1.2466    7.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4122    0.4772    8.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 51  1  0  0  0  0
 11 12  1  0  0  0  0
 11 41  2  0  0  0  0
 12 13  2  0  0  0  0
 12 52  1  0  0  0  0
 13 14  1  0  0  0  0
 13 53  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 18  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 19  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 20  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 23  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 23 66  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 32  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  2  0  0  0  0
 27 28  2  0  0  0  0
 27 68  1  0  0  0  0
 28 29  1  0  0  0  0
 28 69  1  0  0  0  0
 29 30  2  0  0  0  0
 29 70  1  0  0  0  0
 30 31  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  2  0  0  0  0
 33 34  2  0  0  0  0
 33 73  1  0  0  0  0
 34 35  1  0  0  0  0
 34 74  1  0  0  0  0
 35 36  2  0  0  0  0
 35 75  1  0  0  0  0
 36 37  1  0  0  0  0
 36 76  1  0  0  0  0
 37 77  1  0  0  0  0
 38 39  1  0  0  0  0
 38 78  1  0  0  0  0
 38 79  1  0  0  0  0
 39 80  1  0  0  0  0
 39 81  1  0  0  0  0
 40 41  1  0  0  0  0
 40 82  1  0  0  0  0
 41 83  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-05, 755👍, 0💬