Molecule FYI-1009155

A

Molecule Summary:

ID: FYI-1009155
Names:
InChIKey: WPXDNLBYWVGJHE-CAOOACKPSA-N
SMILES: COc3cc(/C=N/n1c(S)nnc1c2ccc(N(=O)=O)cc2N(=O)=O)ccc3O

Received at FYIcenter.com on: 2024-05-02

Molecule ID: FYI-1009155 Edit

Molecule Structure InChIKey: WPXDNLBYWVGJHE-CAOOACKPSA-N

Molecule Structure SMILES String: COc3cc(/C=N/n1c(S)nnc1c2ccc(N(=O)=O)cc2N(=O)=O)ccc3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1009155
FYIcenter.com

 29 31  0  0  0  0  0  0  0  0999 V2000
   10.0570    0.8611    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    3.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0029    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930    5.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2615    4.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2212    5.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5122    7.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8436    7.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841    6.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2155    6.9311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5066    8.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2560    5.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4717    7.9394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1403    7.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628    9.3089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  2  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  2  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 11  2  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 17  9  1  0  0  0  0
 18  5  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 18  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  2  0  0  0  0
 27 21  1  0  0  0  0
 28 27  2  0  0  0  0
 29 27  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009155-3D
FYIcenter.com

 41 43  0  0  0  0  0  0  0  0999 V2000
    0.9522   -0.0578    0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343   -0.0683    0.2040 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9433    1.1404   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069    2.3828    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321    3.5604   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770    4.8865   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953    5.0146    0.0908 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867    6.3060    0.0547 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042    7.3867   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0491    7.4031   -2.0670 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571    8.4216   -0.4713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182    8.0411    0.4990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059    6.7729    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2582    6.0810    1.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734    5.0522    2.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111    4.5185    3.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499    5.0156    4.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1797    4.4936    5.4009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5798    3.6024    6.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2662    4.9793    5.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866    6.0132    3.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376    6.5189    2.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927    7.4920    1.5229 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3906    3.5002   -0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    2.2644   -0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3062    1.0956   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9332   -0.1204   -0.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327   -1.0948    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578    0.3678   -0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    0.4752    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547    2.4597    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656    5.7493   -0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    6.0869   -2.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103    4.6615    2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052    3.7332    4.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1592    6.4040    3.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9615    4.4064   -0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802    2.2242   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8760    0.0083   -0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  2  0  0  0  0
  4  5  2  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  2  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 35  1  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
 14 15  1  0  0  0  0
 14 22  2  0  0  0  0
 15 16  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 26 27  2  0  0  0  0
 26 39  1  0  0  0  0
 27 28  1  0  0  0  0
 27 40  1  0  0  0  0
 28 29  1  0  0  0  0
 29 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-05-05, 1154👍, 0💬