Molecule FYI-1011588

A

Molecule Summary:

ID: FYI-1011588
Names:
InChIKey: WHBKNLAOLJMPRU-UHFFFAOYSA-N
SMILES: CCN(CCCc1ccc(Cl)cc1)CCc2ccc(OC)c(OC)c2.O=C(O)C(=O)O

Received at FYIcenter.com on: 2024-08-10

Molecule ID: FYI-1011588 Edit

Molecule Structure InChIKey: WHBKNLAOLJMPRU-UHFFFAOYSA-N

Molecule Structure SMILES String: CCN(CCCc1ccc(Cl)cc1)CCc2ccc(OC)c(OC)c2.O=C(O)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1011588
FYIcenter.com

 31 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.4869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    9.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   12.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   13.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   14.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   15.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   15.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   13.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   16.9739    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9325    8.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200    9.4989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9325    7.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200    6.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1449    6.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1449    9.4989    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  3  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  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  2  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14  3  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 17  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
 21 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 18  1  0  0  0  0
 25 24  1  0  0  0  0
 27 26  2  0  0  0  0
 28 26  1  0  0  0  0
 29 28  2  0  0  0  0
 30 28  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011588-3D
FYIcenter.com

 61 61  0  0  0  0  0  0  0  0999 V2000
    4.1367   -1.4905    0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339   -0.2283    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7769    0.4985   -0.9621 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    1.8256   -1.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443    2.7430   -2.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8020    2.2158   -4.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2984    3.3224   -5.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6586    3.6696   -5.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1466    4.6899   -5.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2792    5.3798   -6.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8848    6.6326   -7.7387 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9226    5.0585   -6.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4348    4.0345   -5.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2288    0.5867   -1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7125   -0.7259   -1.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1399   -0.5706   -2.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4583   -0.1438   -3.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7821    0.0707   -3.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7959   -0.1497   -2.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1144    0.0082   -3.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4255   -0.3666   -4.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4615   -0.5205   -1.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3046   -0.7454   -0.3064 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4795    0.0511   -0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1285   -0.7509   -1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099    0.7813    0.4679 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    0.7320   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795    1.4607    0.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116   -0.2632   -1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221   -0.7264   -1.7486 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5626   -0.6038   -1.8564 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463   -2.0029    1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0184   -1.2287    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3791   -2.2686    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376    0.4843    1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231   -0.6300    0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1608    2.5320   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345    1.6367   -1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5524    3.2718   -2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762    3.5334   -2.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551    1.8177   -4.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5234    1.3932   -4.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3565    3.1466   -4.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2059    4.9383   -5.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470    5.6046   -7.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    3.8119   -5.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6888    0.8302   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5309    1.3970   -1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138   -1.0031   -2.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6488   -1.5662   -0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6777    0.0316   -4.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9936    0.4173   -4.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5125   -0.3878   -4.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0502    0.3741   -5.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0394   -1.3660   -4.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8645    0.0271    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2726    1.0972   -0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2497   -0.3771   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8588   -1.0497   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0790    1.3328    0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618   -0.2913   -1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  2 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 43  1  0  0  0  0
  9 10  1  0  0  0  0
  9 44  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 15  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 16  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  2  0  0  0  0
 17 18  2  0  0  0  0
 17 51  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 22  2  0  0  0  0
 20 21  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 60  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 61  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-08-14, 1527👍, 0💬