Molecule FYI-1013003

A

Molecule Summary:

ID: FYI-1013003
Names:
InChIKey: GXPHKUHSUJUWKP-UHFFFAOYSA-N
SMILES: Cc4c(C)c3OC(C)(COc2ccc(CC1SC(=O)NC1=O)cc2)CCc3c(C)c4O

Received at FYIcenter.com on: 2024-11-06

Molecule ID: FYI-1013003 Edit

Molecule Structure InChIKey: GXPHKUHSUJUWKP-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc4c(C)c3OC(C)(COc2ccc(CC1SC(=O)NC1=O)cc2)CCc3c(C)c4O

Download SDF Download SVG Structure in 2D SDF:

FYI-1013003
FYIcenter.com

 31 34  0  0  0  0  0  0  0  0999 V2000
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2570   10.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5884   10.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244   11.9543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244   11.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6015   13.0871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9917   10.6229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   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
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
 26 20  1  0  0  0  0
 27  5  1  0  0  0  0
 28 27  2  0  0  0  0
 28  2  1  0  0  0  0
 29 28  1  0  0  0  0
 30 27  1  0  0  0  0
 31  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013003-3D
FYIcenter.com

 58 61  0     1  0  0  0  0  0999 V2000
   -4.5147   -1.7839   -0.7418 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001    1.4788   -0.5522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368    2.8248   -0.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710   -3.8323    0.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2016    0.0960    1.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2765   -3.6813   -1.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9275   -1.8615    0.0927 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7411    2.2344    0.0656 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5994    1.9012    1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504    0.4153    1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912   -0.3946    0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9438    0.1721   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4411    2.0034   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409    3.7104   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010   -1.7483    1.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205   -0.5977   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316   -1.9402   -0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693   -2.5166    0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8035   -2.3944    2.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5418    0.0208   -2.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9703   -2.7655   -1.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8565    2.3636   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4692    1.4331   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586    2.7233    0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418    1.5453   -1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8726    0.9334   -0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0496   -0.3995    0.3098 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0713    2.2557    0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5546    1.0778   -1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5031   -0.6646    0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0561   -2.6089   -0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8064    2.4881    2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366    2.1642    2.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167    0.1603    1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916    0.2046    2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849    0.9370   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5869    2.2679   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1202    3.8900    0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2454    3.9880   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176    4.3863    0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8339   -3.4878    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674   -2.0806    3.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409   -2.1290    2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6091    0.1172   -1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4084   -0.5796   -3.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1783    1.0204   -2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5950   -3.4018   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4059   -3.3973   -2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6850   -2.1783   -2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9225   -4.3102   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5266    1.6920    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2133    0.8782   -1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511    3.3627    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701    1.2738   -2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4920   -0.4380    1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7731    2.5378    1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525    0.4547   -2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8804   -2.1786    0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 31  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4 18  1  0  0  0  0
  4 50  1  0  0  0  0
  5 30  2  0  0  0  0
  6 31  2  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 58  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 24 28  1  0  0  0  0
 24 53  1  0  0  0  0
 25 29  2  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 30  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-11-23, 397👍, 0💬