Molecule FYI-1012514

A

Molecule Summary:

ID: FYI-1012514
Names:
InChIKey: HDQMXDMBIWZNBR-UHFFFAOYSA-N
SMILES: CC(C)C1CCC(C)CC1OC(=O)CCC(=O)Nc2ccc(S(N)(=O)=O)cc2

Received at FYIcenter.com on: 2024-09-15

Molecule ID: FYI-1012514 Edit

Molecule Structure InChIKey: HDQMXDMBIWZNBR-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)C1CCC(C)CC1OC(=O)CCC(=O)Nc2ccc(S(N)(=O)=O)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1012514
FYIcenter.com

 28 29  0  0  0  0  0  0  0  0999 V2000
   13.3369    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4248    0.0000 O   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  2  1  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  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 10  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 19  1  0  0  0  0
 25 22  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  2  0  0  0  0
 28 25  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012514-3D
FYIcenter.com

 58 59  0  0  1  0  0  0  0  0999 V2000
    1.8959   -2.7292    3.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -1.7518    2.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520   -1.4579    1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649   -2.2684    1.5212 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7144   -3.6237    0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0118   -4.1121    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6311   -3.0719   -0.7696 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7802   -2.8624   -2.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8639   -1.7683    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5880   -1.2040    0.6433 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9529   -0.0752    1.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1387    1.1156    0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578    1.3006   -0.3563 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5208    2.2025    1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0489    3.5720    1.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395    3.5814    1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8687    2.8953    1.9925 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420    4.4090    0.2274 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6707    4.5787   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    4.2082    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6825    4.3348    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    4.8626   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7440    5.0378   -1.1290 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332    6.5978   -0.5798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9010    5.0838   -2.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5283    4.1665   -0.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492    5.2551   -1.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029    5.1270   -1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163   -2.2875    3.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170   -2.9784    3.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689   -3.6618    2.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953   -0.8131    2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0962   -2.3747    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328   -0.7918    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796   -0.9655    1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5093   -2.4397    2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417   -3.5635    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3813   -4.3904    1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8235   -5.0452   -0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7284   -4.3564    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6065   -3.4514   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940   -2.4436   -1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6229   -3.8139   -2.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2801   -2.1803   -2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134   -1.0206   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6124   -1.9396    0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137   -0.8583   -0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6065    2.1967    1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0657    1.9847    2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5131    3.8183    0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287    4.3486    2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7022    4.7771   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922    3.8234    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4372    4.0233    1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122    7.1973   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6887    6.5783    0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264    5.6600   -2.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559    5.4338   -2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 41  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 10  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 10 11  1  0  0  0  0
 10 47  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 16  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 52  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  2  0  0  0  0
 20 21  2  0  0  0  0
 20 53  1  0  0  0  0
 21 22  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 27 28  1  0  0  0  0
 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-10-14, 1037👍, 0💬