Molecule FYI-1003067

A

Molecule Summary:

ID: FYI-1003067
Names:
InChIKey: UYTCAFDCVXYPAV-CBAPKCEASA-N
SMILES: NC(=O)[C@H]3CC[C@H](Nc2cc(c1cc(F)c(O)c(F)c1)n[nH]2)C3

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

Molecule ID: FYI-1003067 Edit

Molecule Structure InChIKey: UYTCAFDCVXYPAV-CBAPKCEASA-N

Molecule Structure SMILES String: NC(=O)[C@H]3CC[C@H](Nc2cc(c1cc(F)c(O)c(F)c1)n[nH]2)C3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003067
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    5.6434    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7760    4.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3434    5.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1663    7.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5586    6.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3816    8.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7739    7.9103    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8122    9.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6351   10.4683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4199    9.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8504   10.7610    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5970    8.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9434    5.9377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108    4.6063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    2.6377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2262    0.0000 O   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  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 13  5  1  0  0  0  0
 14  4  2  0  0  0  0
 15 14  1  0  0  0  0
 15  2  1  0  0  0  0
 16  1  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 16 17  1  0  0  0  0
 18 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003067-3D
FYIcenter.com

 39 41  0  0  1  0  0  0  0  0999 V2000
    6.7548    1.7896   -1.0531 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4633    1.4289   -0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503    1.6536    0.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    0.7535   -1.9757 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3155    0.3581   -1.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768    1.6125   -1.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449    2.5404   -2.7460 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6146    3.0275   -3.9080 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8871    4.2504   -4.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0352    5.0008   -4.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7096    6.1922   -5.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6129    7.2887   -5.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560    8.1097   -6.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2635    9.1048   -6.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0288    9.8732   -8.0115 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4213    9.3147   -6.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3127   10.2832   -6.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6677    8.5134   -5.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    8.6897   -4.3536 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774    7.5059   -4.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167    6.1859   -5.5244 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    5.0071   -5.0721 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5553    1.7004   -3.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753    2.1893   -0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2649    1.4951   -1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370   -0.1268   -2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937   -0.0107   -0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828   -0.4371   -2.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461    2.1080   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178    1.3498   -2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699    3.3797   -2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948    2.4902   -4.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    4.7123   -4.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4664    7.9644   -7.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9566   10.7213   -7.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0054    6.9110   -3.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691    4.7923   -5.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4301    2.3247   -3.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398    1.1249   -4.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  4  2  1  0  0  0  0
  4 26  1  6  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  1  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  2  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 14  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
$$$$

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2023-06-19, 2739👍, 0💬