Molecule FYI-1003087

A

Molecule Summary:

ID: FYI-1003087
Names:
InChIKey: HEGLEWIXAZYZFS-PWSUYJOCSA-N
SMILES: N#Cc3cc(c2cc(N[C@H]1CC[C@@H](C(N)=O)C1)[nH]n2)ccc3O

Received at FYIcenter.com on: 2023-05-10

Molecule ID: FYI-1003087 Edit

Molecule Structure InChIKey: HEGLEWIXAZYZFS-PWSUYJOCSA-N

Molecule Structure SMILES String: N#Cc3cc(c2cc(N[C@H]1CC[C@@H](C(N)=O)C1)[nH]n2)ccc3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003087
FYIcenter.com

 23 25  0  0  1  0  0  0  0  0999 V2000
   12.6111    7.7536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0416    6.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4722    5.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0799    5.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5104    3.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1181    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1813    4.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9024    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899    4.7950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    4.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312    2.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487    2.7027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181    2.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3333    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7257    2.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    4.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6874    4.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  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  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  6  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  6  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 13  1  0  0  0  0
 17 10  1  0  0  0  0
 18  8  1  0  0  0  0
 19 18  1  0  0  0  0
 19  6  2  0  0  0  0
 20  5  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22  3  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003087-3D
FYIcenter.com

 40 42  0  0  1  0  0  0  0  0999 V2000
   15.8826    5.3342    4.0568 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3494    6.3553    3.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6307    7.5874    3.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3024    7.5429    3.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5752    8.7263    3.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1921    8.6749    2.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2231    7.6630    2.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0835    8.0663    2.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8293    7.5779    2.2139 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1717    6.7802    3.2418 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0450    7.5006    4.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8543    8.4516    4.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432    7.9577    3.2460 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0653    8.9804    2.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5251   10.1966    2.4037 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5135    8.7554    0.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6919    6.6085    2.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4245    9.2263    1.6726 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6736    9.6487    1.9334 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1956    9.9556    3.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5171   10.0052    3.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2310    8.8198    4.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5302    8.8609    4.4763 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8424    6.5799    3.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3530    6.7620    3.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2315    7.8404    1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6749    5.8120    3.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9473    8.0284    4.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8085    6.7625    5.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2143    9.4776    4.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2432    8.4313    5.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9914    7.7965    3.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4683   10.5424    3.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881   10.8975    1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5427    6.3224    1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2575    5.8196    3.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8226    9.8039    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6433   10.8835    3.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9656   10.9714    4.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8286    9.7847    4.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  2  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10  9  1  0  0  0  0
 10 27  1  1  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 32  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
$$$$

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2023-06-19, 1265👍, 0💬