Molecule FYI-1002059

A

Molecule Summary:

ID: FYI-1002059
Names: PENICILLIN;
InChIKey: JGSARLDLIJGVTE-UHFFFAOYSA-N
SMILES: CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C

Received at FYIcenter.com on: 2023-01-24

Molecule ID: FYI-1002059 Edit

Molecule Names: PENICILLIN;

Molecule Structure InChIKey: JGSARLDLIJGVTE-UHFFFAOYSA-N

Molecule Structure SMILES String: CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1002059
FYIcenter.com

 41 43  0     1  0  0  0  0  0999 V2000
    9.2365    1.2974    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715   -0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8764   -2.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5236   -1.4796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442    0.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854   -0.0116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715    1.7011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854    0.9884    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8242    0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2365   -0.3207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2771    0.9925    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2771   -0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333    1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333   -0.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5455   -1.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050    1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994    2.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329    1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    0.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    2.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056    0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    2.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1542    1.8282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6354   -0.9217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4915    0.6680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    0.5746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1349    1.4406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2688    1.5777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2688   -0.6010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9977    0.4022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7332    2.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0679   -2.6045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4080    2.5074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6385    2.7152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    0.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    3.2031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440    0.0752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    2.7870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    1.2230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  1  0  0  0  0
  3 34  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
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 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002059-3D
FYIcenter.com

 41 43  0     1  0  0  0  0  0999 V2000
   -2.8811    2.1650   -0.2374 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8143   -1.5648   -1.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4347   -1.8330   -0.2275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6537   -2.2957    1.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1575    1.8917   -0.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2097   -0.3186    0.0928 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125    0.5392    0.5711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196    0.9869    0.5449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2663    0.9234   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5654   -0.4261   -0.4070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4198    0.6897   -0.2153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0846   -0.6448   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9112    1.0430    1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2959    1.2412   -1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1882   -1.6123    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0133    1.1641    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248    0.8430    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3052    0.1612    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -1.2245    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442    0.9279    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309   -1.8563   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    0.2960   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4810   -1.0961   -0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462    1.0503    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4975   -0.6421   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2758    2.0605    1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7771    0.3782    1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7266    2.2404   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8561    1.2000   -2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1264    0.5277   -1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -0.0471    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8612   -2.6075    0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7584    0.2310    2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389    1.7902    1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5233   -1.8251    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3196    2.0126    0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4644   -2.9401   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2553    0.8878   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3323   -1.5879   -1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  1  0  0  0  0
  3 34  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
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 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
$$$$

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2023-02-05, 2520👍, 0💬