Molecule FYI-1007726

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A

Molecule Summary:

ID: FYI-1007726
Names:
InChIKey: RNFGUROOHBMMGJ-UHFFFAOYSA-N
SMILES: COc1ccc(Cl)cc1C(=O)N2CCCC(C(C)N)C2

Received at FYIcenter.com on: 2024-03-14

Molecule ID: FYI-1007726 Edit

Molecule Structure InChIKey: RNFGUROOHBMMGJ-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccc(Cl)cc1C(=O)N2CCCC(C(C)N)C2

Download SDF Download SVG Structure in 2D SDF:

FYI-1007726
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    7.0000    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  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  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
  9  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  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 16  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007726-3D
FYIcenter.com

 41 42  0     1  0  0  0  0  0999 V2000
    4.0143    1.5332    2.3233 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5962   -2.7928    0.6957 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926   -0.9343   -2.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0025   -1.0886    0.7770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0550    2.5309    1.0063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    0.5578   -0.3277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6722   -0.3590   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688    0.3331    0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374   -1.8214    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9014    2.0219   -0.3557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1114   -1.9910    1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8854    2.8769   -1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2838   -1.6062    0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699   -0.6719    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851   -0.3702   -1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906   -0.0838    1.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210    0.5194   -1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263    0.8059    1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414    1.1076   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844   -0.5675   -3.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0780    0.2757   -1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4173   -0.2633   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1681   -0.0705    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919    0.5907    1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4975    0.9497    0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930   -2.4442    0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8952   -2.1681   -0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8614    2.1167   -0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635   -1.7493    2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749   -3.0325    1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070    2.8925   -0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2317    3.9142   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432    2.5067   -2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3333    3.5110    0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8084    2.0364    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422   -0.3203    2.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    0.8019   -2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2459    1.7996   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   -1.1084   -4.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091   -0.8850   -3.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275    0.5005   -3.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-03-23, 161👍, 0💬