Molecule FYI-1000941

A

Molecule Summary:

ID: FYI-1000941
SMILES: CC3=C(C2=CC6=NC(=CC1=C(C(=C4[N-]1[Fe](=N)[N-]2C3=CC5=NC(=C4)C(=C5C(C)S)C)C(C)S)C)C(=C6CCC(=O)O)C)CCC(=O)O

Received at FYIcenter.com on: 2021-07-21

Molecule ID: FYI-1000941 Edit

Molecule Structure SMILES String: CC3=C(C2=CC6=NC(=CC1=C(C(=C4[N-]1[Fe](=N)[N-]2C3=CC5=NC(=C4)C(=C5C(C)S)C)C(C)S)C)C(=C6CCC(=O)O)C)CCC(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1000941
FYIcenter.com

 83 88  0  0  0  0  0  0  0  0999 V2000
    6.1000   -2.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6886   -2.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6658   -2.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9598   -1.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9369   -0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2294    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6428    0.8444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1967    1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9042    2.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9598    2.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6331    3.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6560    3.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3618    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1445    2.1809    0.0000 N   0  4  0  0  0  0  0  0  0  0  0  0
    7.1394    0.8174    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    8.0035    0.3141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1772   -0.4922    0.0000 N   0  4  0  0  0  0  0  0  0  0  0  0
    6.3945   -1.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4501   -0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1561    0.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099    0.8444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1561    1.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4175    2.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116    1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116    0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4157   -0.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421   -1.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934    0.1369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158    1.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0694    4.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4644    5.4660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2087    4.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    1.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    0.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9412   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8618    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6602   -0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5381   -1.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5808   -0.0345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9384    1.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2585   -2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8575   -3.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4502   -4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4441   -4.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0492   -5.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5988   -2.4667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7350   -3.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6012   -3.1966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3667   -1.2642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3407    2.9790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0011   -0.3059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -1.2580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791    2.9771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223   -0.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271   -1.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205   -1.8566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572   -1.1632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912    2.4318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    2.3138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403    1.4450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6958    5.0494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0008    5.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4532    4.3709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1380    3.8232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0969    5.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7157    4.2054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655    5.0693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7017    4.9192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4876   -0.6362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2787   -0.7336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3153    0.5997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5242    0.6971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0759   -0.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3139    1.4778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4318    2.3466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5629    2.4645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7747   -3.1721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6865   -2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3413   -3.4011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4295   -4.1933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4167   -5.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  3  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  3  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  2  3  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  3  0  0  0
 13 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 12 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 11 33  1  0  0  0  0
  8 34  1  0  0  0  0
 34 35  2  0  0  0  0
  6 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 34 41  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  5 50  1  0  0  0  0
  9 51  1  0  0  0  0
 16 52  1  0  0  0  0
 19 53  1  0  0  0  0
 23 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 37 73  1  0  0  0  0
 37 74  1  0  0  0  0
 40 75  1  0  0  0  0
 41 76  1  0  0  0  0
 41 77  1  0  0  0  0
 41 78  1  0  0  0  0
 42 79  1  0  0  0  0
 42 80  1  0  0  0  0
 43 81  1  0  0  0  0
 43 82  1  0  0  0  0
 46 83  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000941-3D
FYIcenter.com

 83 88  0  0  1  0  0  0  0  0999 V2000
    2.0287    0.1472   -0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478    0.6396   -1.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7543   -0.0579   -2.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7179    1.0218   -3.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1250    1.0770   -4.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9977    2.1620   -5.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9664    2.6224   -5.1904 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5302    3.7631   -5.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9468    4.6351   -4.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8760    5.0308   -3.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232    5.1860   -4.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.7666   -2.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2760    5.8091   -2.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1893    4.9758   -2.6260 N   0  5  0  0  0  0  0  0  0  0  0  0
    6.6343    3.0880   -2.2244 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    7.8381    2.0544   -1.5225 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8980    2.1130   -2.5464 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.8839    1.8835   -1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6690    2.4947   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    3.5992    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1325    4.1909   -0.4723 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    5.2923    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3904    6.1302   -0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3807    5.3308    1.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005    4.3435    1.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8009    4.0987    3.0416 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2932    4.3844    3.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933    2.4502    3.7095 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8869    6.3360    2.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    6.2592   -2.3129 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8099    7.7305   -2.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927    6.0244   -3.4371 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4801    4.9002   -5.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7255    4.1707   -6.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9541    3.1019   -7.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0598    3.4237   -8.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7402    3.4898   -9.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7861    2.1734  -10.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8260    1.7691  -11.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    1.4838  -10.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5250    5.6775   -7.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7827   -1.6616   -2.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019   -2.7269   -2.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332   -3.6945   -1.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051   -3.6618   -0.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3169   -4.6994   -1.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051   -0.8369   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670    0.8453   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213    0.1072    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248    0.2821   -5.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7465    4.2820   -4.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6781    1.7828   -2.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081    2.1205    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9076    7.0035   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2107    4.8120    3.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297    3.6922    2.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933    5.4335    2.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9170    4.2821    4.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.7956    2.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    7.0122    2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4111    5.8156    3.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0570    6.9517    2.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267    5.7104   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1571    8.2755   -2.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5062    7.9082   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004    8.0858   -1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6521    7.0314   -4.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418    4.3154   -5.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0603    5.8352   -5.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673    4.2085   -4.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557    4.4909   -8.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746    2.9509   -8.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7323    4.0068  -10.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990    4.1133  -10.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    1.8227  -10.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8905    6.3838   -6.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465    5.9497   -7.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8092    6.0328   -8.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8447   -1.6222   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7612   -2.1537   -2.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846   -3.3384   -3.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143   -2.2283   -2.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0910   -4.9423   -1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  2  3  2  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 42  1  0  0  0  0
  4  5  2  3  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 50  1  0  0  0  0
  6  7  2  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  3  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 51  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 52  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  3  0  0  0
 19 20  1  0  0  0  0
 19 53  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  3  0  0  0
 22 24  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 34 35  2  0  0  0  0
 34 41  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 37 38  1  0  0  0  0
 37 73  1  0  0  0  0
 37 74  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 75  1  0  0  0  0
 41 76  1  0  0  0  0
 41 77  1  0  0  0  0
 41 78  1  0  0  0  0
 42 43  1  0  0  0  0
 42 79  1  0  0  0  0
 42 80  1  0  0  0  0
 43 44  1  0  0  0  0
 43 81  1  0  0  0  0
 43 82  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 83  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2021-09-09, 2161👍, 0💬