Molecule FYI-1002454

A

Molecule Summary:

ID: FYI-1002454
Names:
InChIKey: DCSUBABJRXZOMT-IRLDBZIGSA-N
SMILES: COc1cc(N)c(Cl)cc1C(=O)N[C@@H]3CCN(CCCOc2ccc(F)cc2)CC3OC

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

Molecule ID: FYI-1002454 Edit

Molecule Structure InChIKey: DCSUBABJRXZOMT-IRLDBZIGSA-N

Molecule Structure SMILES String: COc1cc(N)c(Cl)cc1C(=O)N[C@@H]3CCN(CCCOc2ccc(F)cc2)CC3OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1002454
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 H   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  6  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  1  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002454-3D
FYIcenter.com

 61 63  0     1  0  0  0  0  0999 V2000
    8.2211    1.8052   -0.2837 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.7926    2.3387    0.1511 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802    1.4406   -1.7692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2548   -1.8367   -0.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    2.1773    1.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164   -1.5602    0.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069   -1.0564    0.5325 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.0424    0.6452    0.2858 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.1676   -0.9184 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287    1.1589    0.6075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2602    0.9530   -0.5459 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1798    0.5059    1.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459   -0.5194   -0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518   -0.9476    1.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257   -2.4458    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9545   -2.5044   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025    1.2086    0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0501   -1.7590    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298    2.8587   -1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4731    0.5813    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5270   -0.7757    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214    1.3672    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1361   -0.7958   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7292   -1.3467   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8234    0.7961   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8774   -0.5609   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1979   -0.0870    0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9717   -0.4459   -1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649   -2.9356   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0949    0.9723    1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8687    0.6132   -1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9303    1.3224    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8425    2.2305    0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871    1.5015   -0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892    1.0795    2.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9236    0.5380    2.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751   -0.5701   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185   -1.1058   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156   -1.3115    2.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6324   -1.5712    1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635   -3.0365   -0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771   -2.9290    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979   -0.1578   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719   -2.1226   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2550   -3.5539   -0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2105   -2.2145    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7416   -0.7146    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909    3.2257   -1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579    3.1627   -2.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085    3.3150   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826    2.4270    0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8325   -2.3949   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5864   -0.3447    1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9278   -0.9946   -2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9221   -0.6120   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1023   -2.1530   -1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840   -3.4054   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541   -3.4514    0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384   -3.0606   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1483    1.5209    2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5194    0.8859   -2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 32  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4 18  1  0  0  0  0
  4 23  1  0  0  0  0
  5 17  2  0  0  0  0
  6 21  1  0  0  0  0
  6 29  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 43  1  0  0  0  0
  9 26  1  0  0  0  0
  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 20  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  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 22  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 51  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 26  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  2  0  0  0  0
 27 30  1  0  0  0  0
 27 53  1  0  0  0  0
 28 31  2  0  0  0  0
 28 54  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 32  2  0  0  0  0
 30 60  1  0  0  0  0
 31 32  1  0  0  0  0
 31 61  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-05, 1036👍, 0💬