Molecule FYI-1014886

A

Molecule Summary:

ID: FYI-1014886
Names:
InChIKey: YGULWPYYGQCFMP-MCRNGAFVSA-N
SMILES: COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)[C@H](O)C(O)C(=O)O

Received at FYIcenter.com on: 2025-06-05

Molecule ID: FYI-1014886 Edit

Molecule Structure InChIKey: YGULWPYYGQCFMP-MCRNGAFVSA-N

Molecule Structure SMILES String: COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)[C@H](O)C(O)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1014886
FYIcenter.com

 48 47  0  0  1  0  0  0  0  0999 V2000
    2.2209   15.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997   13.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0784   13.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   12.7290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786   11.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787   10.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575    9.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9576    7.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365    6.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366    5.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154    4.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    4.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940    5.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    6.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730    2.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2517    2.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    1.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1092    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0079    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6292    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9079    2.3880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4291    3.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3290    4.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8501    6.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7500    7.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2712    8.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1711    9.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6922   10.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3135   11.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4136   10.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8925    8.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8347   12.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4560   12.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9771   13.9851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5984   14.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7077    4.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6277    8.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3277    6.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6277    5.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3277    4.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2277    5.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7277    6.9523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3277    9.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7277    9.3772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6277   10.5896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2277    8.1647    0.0000 O   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  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
 14 13  2  0  0  0  0
 14  9  1  0  0  0  0
 15 12  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  6  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  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  1  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  2  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 33 28  1  0  0  0  0
 34 31  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 25  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  2  0  0  0  0
 43 41  1  0  0  0  0
 40 44  1  1  0  0  0
 45 39  1  0  0  0  0
 46 45  2  0  0  0  0
 47 45  1  0  0  0  0
 48 39  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014886-3D
FYIcenter.com

104103  0  0  1  0  0  0  0  0999 V2000
    0.7834   -0.5632   -2.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623   -0.3365   -3.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666    1.0313   -3.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3497    1.0035   -4.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712    2.3125   -4.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655    2.9353   -4.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4269    4.1658   -4.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8173    4.7831   -5.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053    6.0507   -6.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8314    6.8137   -5.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8974    8.3120   -5.5653 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6037    8.9227   -5.5266 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7991    8.9848   -4.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1130    8.3464   -4.5051 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0362    8.7197   -3.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4352   -2.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3078    7.9099   -3.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8174    4.1056   -6.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3315    2.8883   -5.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0453    0.8806    1.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453    0.3201    1.6617 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598    0.5602    2.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449   -0.3515    3.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6546   -0.2443    5.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580    0.7913    6.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766    0.7261    7.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8953   -0.3625    7.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3944   -0.6270    8.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7096    0.0654    9.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1351   -0.5517   11.2165 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5751   -0.5462   11.2909 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545    0.2782   12.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940    0.4252   12.2950 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5337    1.3612   13.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446    2.7928   13.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    1.3350   13.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -1.2936    6.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185   -1.2276    5.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287    2.1496    0.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057    1.7458   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9975    2.6522   -1.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857    0.2549   -0.4926 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1343   -0.7572    0.1809 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3130   -0.2906   -0.5409 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3339   -1.5434   -1.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2891    0.6134   -1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4282    1.8219   -1.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260   -0.0385   -2.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -1.4079   -1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1059   -0.8518   -2.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    0.2992   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1898    1.6551   -2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    1.4092   -4.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933    0.3272   -5.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1416    0.5181   -3.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    2.4663   -3.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2644    4.6154   -4.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8464    6.4032   -5.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3506    6.7150   -4.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2959    8.4752   -6.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    8.5081   -4.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3015    8.8726   -3.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799   10.0601   -4.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5604    8.5002   -5.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2717    9.7880   -3.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1802    7.3878   -1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6314    9.0708   -1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2581    8.6320   -1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1192    6.8309   -3.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0762    8.1846   -2.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7182    8.0786   -4.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4002    4.5353   -7.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392    2.3785   -6.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3806    0.9626    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810    1.8777    2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868    0.2158    2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358    1.6199    3.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1985    0.3250    2.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132   -1.3865    3.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220   -0.1236    4.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732    1.6080    5.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457    1.5101    7.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6274   -0.0310    9.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222    1.1150    9.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078   -1.5969   11.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8788   -0.6432   10.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0464    1.2566   12.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8472   -0.1668   13.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341   -0.4823   12.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    1.0166   14.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935    3.1421   12.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085    2.8794   13.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082    3.4798   13.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912    1.6803   12.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648    1.9830   13.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843    0.3234   13.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124   -2.1112    6.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8445   -1.9764    4.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7698    2.4129   -1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956    0.2145   -1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2998   -0.3521    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6991   -0.5377    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4006   -1.7887   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6074   -0.9758   -2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 52  1  0  0  0  0
  3 53  1  0  0  0  0
  4  5  1  0  0  0  0
  4 54  1  0  0  0  0
  4 55  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  2  0  0  0  0
  6 56  1  0  0  0  0
  7  8  1  0  0  0  0
  7 57  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 58  1  0  0  0  0
 10 59  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 60  1  0  0  0  0
 12 61  1  0  0  0  0
 13 14  1  0  0  0  0
 13 62  1  0  0  0  0
 13 63  1  0  0  0  0
 14 15  1  0  0  0  0
 14 64  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 65  1  0  0  0  0
 16 66  1  0  0  0  0
 16 67  1  0  0  0  0
 16 68  1  0  0  0  0
 17 69  1  0  0  0  0
 17 70  1  0  0  0  0
 17 71  1  0  0  0  0
 18 19  1  0  0  0  0
 18 72  1  0  0  0  0
 19 73  1  0  0  0  0
 20 21  1  0  0  0  0
 20 74  1  0  0  0  0
 20 75  1  0  0  0  0
 20 76  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 77  1  0  0  0  0
 22 78  1  0  0  0  0
 23 24  1  0  0  0  0
 23 79  1  0  0  0  0
 23 80  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  2  0  0  0  0
 25 26  2  0  0  0  0
 25 81  1  0  0  0  0
 26 27  1  0  0  0  0
 26 82  1  0  0  0  0
 27 28  1  0  0  0  0
 27 37  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 83  1  0  0  0  0
 29 84  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 85  1  0  0  0  0
 31 86  1  0  0  0  0
 32 33  1  0  0  0  0
 32 87  1  0  0  0  0
 32 88  1  0  0  0  0
 33 34  1  0  0  0  0
 33 89  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 90  1  0  0  0  0
 35 91  1  0  0  0  0
 35 92  1  0  0  0  0
 35 93  1  0  0  0  0
 36 94  1  0  0  0  0
 36 95  1  0  0  0  0
 36 96  1  0  0  0  0
 37 38  1  0  0  0  0
 37 97  1  0  0  0  0
 38 98  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 99  1  0  0  0  0
 42 44  1  0  0  0  0
 42 43  1  0  0  0  0
 42 40  1  0  0  0  0
 42100  1  6  0  0  0
 43101  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44102  1  0  0  0  0
 45103  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48104  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-06-21, 783👍, 0💬