Molecule FYI-1002256

A

Molecule Summary:

ID: FYI-1002256
Names:
InChIKey: WRKCGKXMBZPNQI-UHFFFAOYSA-N
SMILES: CC2=CC(O)C3Cc4c(O)cc(C)c5c8c(C)cc(O)c7CC1c6c(C(C)=CC1O)c2c3c(c45)c6c78

Received at FYIcenter.com on: 2023-02-12

Molecule ID: FYI-1002256 Edit

Molecule Structure InChIKey: WRKCGKXMBZPNQI-UHFFFAOYSA-N

Molecule Structure SMILES String: CC2=CC(O)C3Cc4c(O)cc(C)c5c8c(C)cc(O)c7CC1c6c(C(C)=CC1O)c2c3c(c45)c6c78

Download SDF Download SVG Structure in 2D SDF:

FYI-1002256
FYIcenter.com

 36 43  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   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
    8.4871    4.9000    0.0000 C   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
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    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
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    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
    0.0000    4.2000    0.0000 O   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
    2.4249    2.8000    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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   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
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
  1 18  2  0  0  0  0
 11  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 10 18  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  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  2  0  0  0  0
 25 24  1  0  0  0  0
 18 26  1  0  0  0  0
 27 24  1  0  0  0  0
 26 31  1  0  0  0  0
 29 27  2  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
 32 31  2  0  0  0  0
 32 23  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  2  0  0  0  0
 34 14  1  0  0  0  0
 34 21  1  0  0  0  0
 35 33  1  0  0  0  0
 36 35  2  0  0  0  0
 36  6  1  0  0  0  0
 36 13  1  0  0  0  0
 28 35  1  0  0  0  0
 28  4  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002256-3D
FYIcenter.com

 64 71  0  0  1  0  0  0  0  0999 V2000
    2.3035    0.6364   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123   -0.8482    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3814   -1.3686    0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201   -1.6444    2.4032 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9798   -0.9699    3.2082 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907   -1.1482    2.7303 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2286   -1.4681    4.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611   -2.3861    4.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622   -2.8887    5.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254   -2.7063    6.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1503   -3.6262    5.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893   -3.8456    5.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3030   -4.5687    5.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281   -3.4041    3.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1216   -3.5875    2.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4163   -4.2696    2.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9681   -5.1706    3.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3143   -4.2190    1.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9628   -3.6119    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8234   -3.5987   -0.9015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7017   -3.0567    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916   -2.3757   -1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270   -2.4403   -1.6183 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.0232   -2.2532   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053   -1.8919   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7514   -1.9039   -2.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096   -2.4069   -2.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -1.5479   -3.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -1.3810   -2.7040 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.3786   -1.5549   -3.8704 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0944   -1.5017    0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327   -1.6665    1.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041   -2.2757    2.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -2.6738    3.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872   -2.5116    0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777   -3.0412    1.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111    0.8854   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386    1.1894    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1726    0.9980   -0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7784   -2.3212    0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0921   -2.7253    2.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -1.6146    3.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828   -0.0486    2.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140   -0.5287    4.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141   -1.8936    4.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674   -2.1450    6.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140   -4.0112    6.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050   -4.5133    6.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498   -5.6392    5.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2621   -4.0965    5.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1739   -5.7808    3.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6467   -5.9236    3.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5570   -4.6043    4.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2886   -4.6991    1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5950   -4.1497   -0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565   -1.3414   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271   -2.8647   -2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287   -3.4483   -2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042   -2.1955   -1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261   -1.9849   -3.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657   -3.4965   -2.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185   -1.5081   -4.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546   -0.3566   -2.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474   -2.4617   -4.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  2  3  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  3 40  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8  9  1  0  0  0  0
  8 34  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 46  1  0  0  0  0
 11 12  1  0  0  0  0
 11 47  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 19  1  0  0  0  0
 18 54  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 55  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 23 58  1  0  0  0  0
 24 25  1  0  0  0  0
 24 35  2  0  0  0  0
 25 26  1  0  0  0  0
 25 31  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 29  1  0  0  0  0
 28 62  1  0  0  0  0
 29 30  1  0  0  0  0
 29 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-03-07, 1543👍, 0💬