Molecule FYI-1002905

A

Molecule Summary:

ID: FYI-1002905
Names:
InChIKey: YLTIUFVWOXIVBV-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c2cc(C(=O)NCCCC(=O)O)c(NC1CCCCC1)cc2Cl

Received at FYIcenter.com on: 2023-04-25

Molecule ID: FYI-1002905 Edit

Molecule Structure InChIKey: YLTIUFVWOXIVBV-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c2cc(C(=O)NCCCC(=O)O)c(NC1CCCCC1)cc2Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002905
FYIcenter.com

 27 28  0  0  0  0  0  0  0  0999 V2000
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    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
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 12  3  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 13  1  0  0  0  0
 19  2  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002905-3D
FYIcenter.com

 51 52  0  0  0  0  0  0  0  0999 V2000
    4.1480    0.5491    0.7805 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103   -0.2191   -0.0451 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9346   -1.5873    0.4090 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293    0.6114    0.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572   -0.1682   -1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450   -1.3771   -2.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454   -1.3990   -3.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022   -2.7501   -4.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140   -2.9354   -5.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453   -3.7466   -3.9515 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926   -5.1064   -4.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710   -6.0094   -3.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3781   -7.4488   -4.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3472   -8.2979   -3.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978   -7.9021   -2.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3243   -9.5768   -4.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2752   -0.1789   -4.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6954   -0.1549   -5.7775 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4287    0.9730   -6.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    1.1081   -6.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934    2.0944   -8.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3728    1.7792   -9.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726    1.8099   -9.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2707    0.8181   -7.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195    1.0193   -3.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790    1.0368   -2.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222    2.5924   -1.6660 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3361    0.0583    1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9244    1.5346    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803   -2.3129   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920   -3.4560   -3.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4089   -5.4927   -4.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002   -5.0581   -5.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678   -5.5838   -3.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616   -6.0162   -2.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626   -7.9029   -4.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -7.4569   -5.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9692   -9.7734   -4.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7771    1.9058   -6.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    1.4575   -6.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596    0.1367   -7.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285    3.1130   -7.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181    2.0707   -8.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1188    2.5068  -10.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836    0.7903   -9.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1743    2.8236   -8.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4127    1.5780   -9.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3297    0.9774   -7.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096   -0.1999   -8.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3223    1.9792   -4.1772 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
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  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 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  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 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  2  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-09, 2154👍, 0💬