Molecule FYI-1003154

A

Molecule Summary:

ID: FYI-1003154
Names:
InChIKey: QTVCYJKSBOOPMJ-XNTDXEJSSA-N
SMILES: Cc4ccc(/C=C\\3C(=O)N(C2Nc1ccc(C)cc1S2)CC3C(=O)O)cc4

Received at FYIcenter.com on: 2023-05-16

Molecule ID: FYI-1003154 Edit

Molecule Structure InChIKey: QTVCYJKSBOOPMJ-XNTDXEJSSA-N

Molecule Structure SMILES String: Cc4ccc(/C=C\3C(=O)N(C2Nc1ccc(C)cc1S2)CC3C(=O)O)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003154
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.4250    1.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    1.5807    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    3.8460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    2.7134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0146    1.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3461    2.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3461    3.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0146    3.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6530    5.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2591    0.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3060    0.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3217    4.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6791    4.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0609    2.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4182    2.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3938    3.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0121    4.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6547    5.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7512    3.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 10 11  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 13 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 20 21  2  0  0  0  0
  2 26  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003154-3D
FYIcenter.com

 47 50  0  0  1  0  0  0  0  0999 V2000
    2.2465    0.2037    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484    0.1375    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220    1.2257    0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4222    1.1662    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0710    0.0174    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350   -0.0017   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1715    0.4424   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6619    0.5570   -1.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4359    0.1832   -0.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9532    1.2012   -2.4754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2482    1.6497   -2.9190 C   0  0  3  0  0  0  0  0  0  0  0  0
   -7.8682    2.5164   -1.9146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2535    2.5630   -2.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1359    3.5333   -1.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4622    3.5089   -2.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9151    2.4937   -3.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3072    2.5242   -3.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0390    1.4591   -3.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7259    1.5031   -3.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4087    0.3720   -3.4174 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7888    1.4461   -3.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5788    1.0189   -2.4776 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.7080    0.1052   -3.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762    0.5444   -4.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9643   -1.2183   -3.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -1.0840   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952   -1.0230   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6134    1.1783    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142    0.0552   -0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752   -0.5651    0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629    2.1329    0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919    2.0327    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864   -0.3492    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0763    2.2650   -3.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8295    2.0091   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7973    4.3275   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1413    4.3007   -1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8830    3.3753   -3.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8474    1.6080   -3.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2613    2.6167   -4.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3763    0.6540   -4.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413    2.5155   -3.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9024    0.8888   -4.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779    1.8982   -2.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6398   -1.4843   -2.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753   -1.9930   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6750   -1.8822   -0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  2  0  0  0  0
  3  4  2  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  2  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-12, 1358👍, 0💬