Molecule FYI-1003062

A

Molecule Summary:

ID: FYI-1003062
Names:
InChIKey: HBBYHWBHOSUCNV-UHFFFAOYSA-N
SMILES: OCCNc3cnn2c(c1cc(F)c(O)c(F)c1)cnc2c3

Received at FYIcenter.com on: 2023-05-10

Molecule ID: FYI-1003062 Edit

Molecule Structure InChIKey: HBBYHWBHOSUCNV-UHFFFAOYSA-N

Molecule Structure SMILES String: OCCNc3cnn2c(c1cc(F)c(O)c(F)c1)cnc2c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003062
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.4653    8.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    8.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    6.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660    2.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7722    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7089    0.5823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2048    2.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5741    3.2452    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679    3.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    6.1132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    6.8132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    8.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8902    8.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    8.9132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  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
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 16  8  1  0  0  0  0
 17  7  1  0  0  0  0
 17  4  1  0  0  0  0
 18 17  1  0  0  0  0
 18  1  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
  2 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003062-3D
FYIcenter.com

 34 36  0  0  0  0  0  0  0  0999 V2000
    2.8113    1.9164    1.0218 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321    2.0329    1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996    0.9060    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4107    0.9074   -1.0594 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0506    1.6506   -2.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5578    3.0364   -2.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0202    3.8605   -3.2169 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585    3.3393   -3.9410 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7308    3.9751   -4.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4556    5.3295   -5.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0246    6.3498   -4.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7344    7.6175   -5.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009    8.5715   -4.2613 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8837    7.9109   -6.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5891    9.1588   -6.9204 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3340    6.9189   -7.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4946    7.1729   -8.6107 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6207    5.6378   -6.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6372    3.0208   -5.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5687    1.8655   -4.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6128    2.0766   -3.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0776    1.2356   -2.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    2.5671    1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136    1.9702    2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5175    3.0154    0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215   -0.0578    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906    0.9956    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4119    1.1434   -1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202    3.3772   -1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9000    6.1767   -3.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2728    9.6878   -6.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9539    4.8894   -7.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3448    3.1121   -6.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908    0.2403   -2.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  2  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  2  0  0  0  0
 10 11  1  0  0  0  0
 10 18  2  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
$$$$

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2023-05-31, 3477👍, 0💬