Molecule FYI-1007014

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A

Molecule Summary:

ID: FYI-1007014
Names:
InChIKey: HCXNUWJYBNHDAE-UHFFFAOYSA-N
SMILES: COc2c(O)cc(CCN(C)C)c3ccc1ccccc1c23

Received at FYIcenter.com on: 2024-01-24

Molecule ID: FYI-1007014 Edit

Molecule Structure InChIKey: HCXNUWJYBNHDAE-UHFFFAOYSA-N

Molecule Structure SMILES String: COc2c(O)cc(CCN(C)C)c3ccc1ccccc1c23

Download SDF Download SVG Structure in 2D SDF:

FYI-1007014
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.4227    6.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    6.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    4.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    7.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2679    6.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    7.0066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6907    6.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    8.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    7.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    4.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3  4  2  0  0  0  0
  7  8  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007014-3D
FYIcenter.com

 43 45  0     0  0  0  0  0  0999 V2000
   -2.1654   -2.4468   -0.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149   -3.9369    0.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9627    0.6619   -0.2937 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    0.2088    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946   -0.6240    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9149   -0.3471    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730   -0.0783    0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0424    0.5341    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147    0.1537   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9993   -1.7615    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378    1.9375    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707   -2.0092    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5355    1.5958    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233   -2.5784    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5537    2.4470    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3724    0.0933   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9174    2.8243   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4370    0.9860   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9146    1.9565    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6925    0.7789   -1.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2094    2.3521   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5207   -2.7480   -1.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8261    0.8005    1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475   -0.8002    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433    0.8356   -1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755   -0.8026   -1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449   -2.6441    0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976    2.0791    0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830    3.5213    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6826   -0.9382   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597    3.9005   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4451    0.6092   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6081    1.8591    1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543    2.6712   -0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9161    2.4024    0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7221    1.1087   -1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2169    1.4872   -2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7596   -0.1948   -2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0338    3.0496   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944   -4.3317    0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3547   -1.8972   -2.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5795   -3.0205   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -3.6045   -1.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 22  1  0  0  0  0
  2 14  1  0  0  0  0
  2 40  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
$$$$

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2024-02-11, 1169👍, 0💬