Molecule FYI-1004368

A

Molecule Summary:

ID: FYI-1004368
Names:
InChIKey: NMWFBTKLRHXROD-UHFFFAOYSA-N
SMILES: CC(C)(C(=O)Cl)c4ccc(C(O)CCCN3CCC(C(O)(c1ccccc1)c2ccccc2)CC3)cc4

Received at FYIcenter.com on: 2023-09-02

Molecule ID: FYI-1004368 Edit

Molecule Structure InChIKey: NMWFBTKLRHXROD-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(C(=O)Cl)c4ccc(C(O)CCCN3CCC(C(O)(c1ccccc1)c2ccccc2)CC3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1004368
FYIcenter.com

 37 40  0  0  0  0  0  0  0  0999 V2000
   17.7894    8.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0848    7.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3803    8.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8645    7.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6442    7.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4238    7.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4238    5.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6442    4.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8645    5.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2035    4.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9831    5.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7627    4.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5424    5.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    4.9319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018    5.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8814    4.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8814    3.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0172    2.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    3.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6611    2.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    3.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    4.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203    5.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203    2.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8814    2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8814    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3296    2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6611    1.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2035    3.5228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3052    7.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3052    5.6365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5255    7.7502    0.0000 Cl  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  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  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
 19 18  1  0  0  0  0
 19 14  1  0  0  0  0
 20 17  1  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
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26 21  1  0  0  0  0
 27 20  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 32 27  1  0  0  0  0
 33 20  1  0  0  0  0
 34 10  1  0  0  0  0
 35  2  1  0  0  0  0
 36 35  2  0  0  0  0
 37 35  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004368-3D
FYIcenter.com

 75 78  0  0  1  0  0  0  0  0999 V2000
    0.3736    0.2080   14.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907    1.0356   14.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089    2.4944   13.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6885    1.0137   15.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186    0.4594   16.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577    1.8593   14.6587 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0974    0.4071   12.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.0910   11.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537    0.4984   10.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0728   -0.7969   10.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510   -1.3981    9.0822 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0347   -1.6003    9.3475 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189   -2.6777    8.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617   -3.2913    7.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076   -3.7951    7.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1231   -4.6964    8.6101 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354   -5.9762    8.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761   -7.0570    9.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860   -7.3280    9.4935 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9391   -8.0857    8.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7856   -7.2441    7.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4417   -8.3525    8.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -9.1002    9.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1672   -9.3475    9.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1636   -8.8482    9.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8163   -8.1168    8.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4715   -7.8851    7.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2503   -9.4101    7.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2417   -9.8254    6.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6339  -11.0174    6.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0318  -11.8361    7.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450  -11.4658    8.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542  -10.2698    8.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9317   -5.9628    9.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5621   -4.8305    8.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922   -1.4948   11.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137   -0.9009   12.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669    0.6367   15.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452   -0.8272   14.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077    0.1717   13.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021    2.9077   14.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502    2.5643   13.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    3.1521   13.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852    2.1032   11.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400    1.0664    9.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935   -0.6748    8.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1117   -2.4640    9.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551   -2.4483    8.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -3.4310    9.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3949   -2.5538    6.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8031   -4.1176    7.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5776   -2.9303    7.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1792   -4.2954    6.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192   -6.3459    7.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530   -5.8138    8.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167   -7.9661    9.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4054   -6.7343   10.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4155   -7.9558   10.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888   -6.5846    7.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0748   -9.5137   10.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4315   -9.9351   10.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2087   -9.0396    9.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5929   -7.7321    7.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2613   -7.3409    6.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105   -9.2055    5.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6336  -11.2987    5.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5559  -12.7631    6.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5802  -12.1104    9.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455  -10.0213    9.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0216   -6.0458    9.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5998   -5.6709   10.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1246   -4.9235    7.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9187   -3.8943    9.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026   -2.5011   11.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616   -1.4763   13.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 37  2  0  0  0  0
  8  9  2  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
 10 11  1  0  0  0  0
 10 36  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 14  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 15  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 16  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 19  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 19 58  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 28  1  0  0  0  0
 21 59  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 23 60  1  0  0  0  0
 24 25  1  0  0  0  0
 24 61  1  0  0  0  0
 25 26  2  0  0  0  0
 25 62  1  0  0  0  0
 26 27  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  2  0  0  0  0
 29 30  2  0  0  0  0
 29 65  1  0  0  0  0
 30 31  1  0  0  0  0
 30 66  1  0  0  0  0
 31 32  2  0  0  0  0
 31 67  1  0  0  0  0
 32 33  1  0  0  0  0
 32 68  1  0  0  0  0
 33 69  1  0  0  0  0
 34 35  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 36 37  1  0  0  0  0
 36 74  1  0  0  0  0
 37 75  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-16, 1428👍, 0💬