Molecule FYI-1003877

A

Molecule Summary:

ID: FYI-1003877
Names:
InChIKey: FQZYTYWMLGAPFJ-BTKVJIOYSA-N
SMILES: CC/C(=C(c1ccccc1)\\c2ccc(OCCN(C)C)cc2)c3ccccc3.O=C(O)CC(O)(CC(=O)O)C(=O)O

Received at FYIcenter.com on: 2023-08-02

Molecule ID: FYI-1003877 Edit

Molecule Structure InChIKey: FQZYTYWMLGAPFJ-BTKVJIOYSA-N

Molecule Structure SMILES String: CC/C(=C(c1ccccc1)\c2ccc(OCCN(C)C)cc2)c3ccccc3.O=C(O)CC(O)(CC(=O)O)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003877
FYIcenter.com

 41 42  0  0  0  0  0  0  0  0999 V2000
    7.0000   12.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    7.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   12.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   12.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   13.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   14.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   14.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   13.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9988    7.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4776    6.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5777    5.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8563    5.9553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8987    8.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4199    9.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3198   10.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6986   10.7313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8409   12.2900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2774    8.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1774    9.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7562    7.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5200    8.8295    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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  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
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 12 11  2  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
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23  3  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
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28 23  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 30  1  0  0  0  0
 33 29  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
 37 35  1  0  0  0  0
 38 33  1  0  0  0  0
 39 38  2  0  0  0  0
 40 38  1  0  0  0  0
 41 33  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003877-3D
FYIcenter.com

 78 79  0  0  0  0  0  0  0  0999 V2000
    1.3628    0.7567    1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483    0.9664   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904    2.3019   -0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9081    3.2557   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    4.3990   -1.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398    4.3053   -3.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242    5.2839   -3.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013    6.3635   -3.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6785    6.4765   -1.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9942    5.5021   -1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488    3.0740   -0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1735    3.6062    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4672    3.1901    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573    2.2751   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3473    1.6724    0.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    2.3482    1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4885    1.5399    1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4806    2.1454    2.1437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9480    3.4453    1.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6292    1.2464    2.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5753    1.8299   -1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828    2.2288   -1.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2615    2.4110   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1157    3.0473   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795    3.1928   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0101    2.7026   -1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1797    2.0427   -2.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8130    1.8925   -2.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6300   -3.5960    0.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977   -2.6765    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603   -2.0975    1.6481 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484   -2.1291   -0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2797   -3.2022   -1.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0464   -3.7682   -0.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222   -4.3408   -1.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568   -3.8692   -3.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837   -3.6741   -4.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625   -3.6978   -2.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3168   -2.4744   -2.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642   -1.5832   -2.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5804   -2.8863   -1.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   -0.2512    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066    1.4033    0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676    0.8608    2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085    0.3151   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3591    0.5706    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    3.4425   -3.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406    5.1856   -5.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3645    7.1074   -3.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469    7.3055   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423    5.5685   -0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885    4.2448    0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568    3.5214    1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3977    3.3469    0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945    2.4223    2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2083    0.5490    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9287    1.3563    0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1394    4.1825    1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7219    3.8507    2.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3602    3.3812    0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3149    0.2834    2.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1447    1.0617    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3542    1.6691    3.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1133    1.1268   -2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1665    1.8180   -2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7199    3.4450    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1280    3.7073    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0659    2.8350   -1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5891    1.6482   -3.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895    1.3792   -2.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561   -1.3227    1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9561   -1.3428   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539   -1.6702   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5534   -4.5323    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314   -4.9924   -1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3849   -5.0115   -2.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -3.9131   -1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5384   -3.4851   -0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  2  3  1  0  0  0  0
  2 45  1  0  0  0  0
  2 46  1  0  0  0  0
  3  4  2  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 47  1  0  0  0  0
  7  8  1  0  0  0  0
  7 48  1  0  0  0  0
  8  9  2  0  0  0  0
  8 49  1  0  0  0  0
  9 10  1  0  0  0  0
  9 50  1  0  0  0  0
 10 51  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  2  0  0  0  0
 12 13  2  0  0  0  0
 12 52  1  0  0  0  0
 13 14  1  0  0  0  0
 13 53  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 18  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 22  1  0  0  0  0
 21 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 24 66  1  0  0  0  0
 25 26  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  2  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 71  1  0  0  0  0
 32 33  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 39  1  0  0  0  0
 34 74  1  0  0  0  0
 35 36  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 77  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 78  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 2389👍, 0💬