Molecule FYI-1002452

A

Molecule Summary:

ID: FYI-1002452
Names:
InChIKey: XJOLRAVQCKHOFH-LADGPHEKSA-N
SMILES: COc1cc(N)c(Cl)cc1C(=O)N[C@H]3CCN(CCCOc2ccc(F)cc2)C[C@@]3(C)OC

Received at FYIcenter.com on: 2023-03-26

Molecule ID: FYI-1002452 Edit

Molecule Structure InChIKey: XJOLRAVQCKHOFH-LADGPHEKSA-N

Molecule Structure SMILES String: COc1cc(N)c(Cl)cc1C(=O)N[C@H]3CCN(CCCOc2ccc(F)cc2)C[C@@]3(C)OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1002452
FYIcenter.com

 33 35  0  0  0  0  0  0  0  0999 V2000
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    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 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   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
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    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
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   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
    2.4249    2.8000    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
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.5000    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  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
  8  3  1  0  0  0  0
  8  9  1  1  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  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  1  0  0  0  0
 21 14  1  0  0  0  0
 22  5  1  0  0  0  0
 23 22  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  2  0  0  0  0
 31 26  1  0  0  0  0
 32 29  1  0  0  0  0
  3 33  1  6  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002452-3D
FYIcenter.com

 64 66  0  0  1  0  0  0  0  0999 V2000
    6.4230   -0.5983   -7.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4325   -0.7962   -6.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4914    0.2122   -6.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147    1.1596   -7.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120    2.2247   -7.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652    3.2484   -8.2789 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    2.3488   -6.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992    3.6784   -5.9016 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8039    1.3973   -5.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036    0.3071   -5.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7165   -0.5519   -3.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419   -0.2389   -3.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498   -1.6488   -3.8164 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4535   -2.4405   -2.5634 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5338   -3.6579   -2.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813   -4.3270   -1.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4886   -4.6881   -0.6194 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0269   -5.9906   -1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1535   -6.5167   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7130   -6.6216    1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7977   -7.1284    2.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5141   -7.3528    3.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980   -7.0625    4.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1175   -7.3619    5.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1537   -7.9414    6.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9728   -8.2309    7.4376 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3736   -8.2198    5.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5531   -7.9231    4.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626   -3.5787   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095   -2.8552   -1.9176 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6275   -1.5863   -1.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098   -3.6952   -2.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8066   -4.1475   -2.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2017   -1.3550   -7.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9016    0.3857   -7.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9900   -0.7187   -8.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8924    1.1056   -8.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7369    2.9604   -9.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463    3.8537   -8.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907    1.5268   -4.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1151   -1.9866   -4.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9642   -1.7932   -1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9593   -4.3776   -3.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682   -3.3414   -3.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6310   -5.2032   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897   -3.6437   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3556   -5.9868   -2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2151   -6.7290   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0543   -5.8984   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4646   -7.5079   -0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590   -7.3074    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4324   -5.6318    1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4694   -6.6041    3.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734   -7.1472    5.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1712   -8.6693    6.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5049   -8.1404    3.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3787   -3.8918   -0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268   -2.8315    0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0316   -0.8569   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9965   -1.1172   -2.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5046   -1.8078   -0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4625   -4.0122   -3.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7722   -5.2167   -2.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2477   -3.6262   -1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 13  1  0  0  0  0
 14 42  1  1  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  2  0  0  0  0
 23 24  2  0  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
 24 54  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 30  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 32  1  6  0  0  0
 30 31  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 32 33  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-05, 1923👍, 0💬