Molecule FYI-1003577

A

Molecule Summary:

ID: FYI-1003577
Names:
InChIKey: OGBYWCWHGCAQAW-UHFFFAOYSA-N
SMILES: COc3ccc(C(=O)N2CCN(S(=O)(=O)c1cccc(C#N)c1)CC2)cc3

Received at FYIcenter.com on: 2023-07-04

Molecule ID: FYI-1003577 Edit

Molecule Structure InChIKey: OGBYWCWHGCAQAW-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3ccc(C(=O)N2CCN(S(=O)(=O)c1cccc(C#N)c1)CC2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003577
FYIcenter.com

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.4622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    9.1000    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  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  2  0  0  0  0
 16 13  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  3  0  0  0  0
 23 20  2  0  0  0  0
 23 16  1  0  0  0  0
 24 12  1  0  0  0  0
 25 24  1  0  0  0  0
 25  9  1  0  0  0  0
 26  6  1  0  0  0  0
 27 26  2  0  0  0  0
 27  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003577-3D
FYIcenter.com

 46 48  0     0  0  0  0  0  0999 V2000
    3.3112    1.4327   -1.1296 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1663    2.4769   -0.6082 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415    0.9740   -2.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    2.3690    2.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9001   -1.9523   -0.7336 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757    1.8530   -0.8384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876    2.0518    0.1283 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7573   -4.7229   -0.6113 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6742    0.7942   -1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031    2.4746    0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247    1.4007   -1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    3.0662    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923    1.8216    0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    0.0302   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0872    0.8354    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1745   -1.2461   -0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680    0.1987    1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9510   -0.5038    0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1686    1.2376   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933   -2.3537    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870   -0.9090    2.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6995   -2.1853    1.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965   -1.4406    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1138    0.3007   -0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9778   -1.0383   -0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975   -3.6611   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6994   -3.3043   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123   -0.0125   -0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8733    0.3838   -2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199    3.2763    0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824    1.7196    1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159    2.1732   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2277    3.4843    1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827    3.8794   -0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559   -1.3857   -1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941    1.1832    1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3024   -0.7777    3.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7963   -3.0387    2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9538    0.6199   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5248   -3.8931   -0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7482   -3.4061    0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7734   -3.7171   -0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  4 13  2  0  0  0  0
  5 25  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 26  3  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 36  1  0  0  0  0
 17 21  1  0  0  0  0
 17 37  1  0  0  0  0
 18 23  1  0  0  0  0
 18 38  1  0  0  0  0
 19 24  2  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
$$$$

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2023-08-09, 2288👍, 0💬