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ID: Supplier:Focus Synthesis LLC. SMILES:C(=O)(N[C@@H]1CN(CC(F)F)CCC1)OCc1ccccc1 FORMULA: C15H20F2N2O2
MASS: 298.3283
EXACT MASS: 298.1492843
INTERATOMIC DISTANCES
C 1 N 2 N 3 O 4 O 5 C 6
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C 1 0.0000
N 2 2.2703 0.0000
N 3 0.8292 2.1813 0.0000
O 4 0.8241 1.8149 1.4356 0.0000
O 5 0.8301 3.0850 1.4345 1.4313 0.0000
C 6 2.7484 0.8222 2.8522 2.0942 3.5014 0.0000
C 7 1.4465 0.8252 1.4246 1.0953 2.2661 1.4276
C 8 1.3097 1.4297 0.8246 1.4601 2.0996 2.1802
C 9 3.5556 1.4224 3.5883 2.9186 4.3210 0.8245
C 10 1.4314 3.4623 2.1859 1.6534 0.8204 3.7112
F 11 4.3585 2.1629 4.3442 3.7332 5.1319 1.6394
F 12 3.9791 2.0851 4.1514 3.2460 4.6773 1.3053
C 13 2.7958 0.8225 2.4709 2.5120 3.6257 1.4272
C 14 2.1790 4.2791 2.8538 2.4715 1.4192 4.5210
C 15 2.7225 1.4338 2.1723 2.6901 3.5184 2.1884
C 16 2.0998 1.6568 1.4314 2.2771 2.8414 2.4791
C 17 2.4714 4.7127 2.9680 2.9709 1.6413 5.0642
C 18 2.8537 4.7738 3.5936 2.9681 2.1745 4.8929
C 19 3.5973 5.5903 4.2892 3.7790 2.8547 5.7219
C 20 3.3068 5.5440 3.7838 3.7871 2.4766 5.8756
C 21 3.7830 5.9311 4.3679 4.1244 2.9721 6.1623
H 22 3.7037 1.4335 3.5489 3.2071 4.5176 1.2968
C 7 C 8 C 9 C 10 F 11 F 12
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C 7 0.0000
C 8 0.8222 0.0000
C 9 2.1785 2.8521 0.0000
C 10 2.6947 2.7362 4.5324 0.0000
F 11 2.9573 3.5759 0.8149 5.3456 0.0000
F 12 2.7286 3.4832 0.8149 4.7541 0.9930 0.0000
C 13 1.4233 1.6463 1.6442 4.1135 2.1617 2.4423
C 14 3.5047 3.4868 5.3399 0.8181 6.1515 5.5311
C 15 1.6436 1.4190 2.4789 4.1371 2.9637 3.2746
C 16 1.4309 0.8282 2.9739 3.5308 3.5790 3.7131
C 17 3.9005 3.7121 5.8887 1.4224 6.7036 6.1585
C 18 4.0532 4.1564 5.6889 1.4223 6.4844 5.7684
C 19 4.8553 4.9070 6.5178 2.1801 7.3125 6.5879
C 20 4.7340 4.5409 6.6997 2.1856 7.5145 6.9395
C 21 5.1504 5.0717 6.9769 2.4710 7.7852 7.1251
H 22 2.2576 2.7422 0.8175 4.8602 0.9945 1.5773
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 4.9186 0.0000
C 15 0.8347 4.9016 0.0000
C 16 1.4314 4.2533 0.8139 0.0000
C 17 5.2666 0.8239 5.1224 4.3992 0.0000
C 18 5.4760 0.8292 5.5499 4.9531 1.4355 0.0000
C 19 6.2784 1.4355 6.3149 5.6842 1.6614 0.8291
C 20 6.1019 1.4372 5.9469 5.2122 0.8353 1.6633
C 21 6.5572 1.6529 6.4904 5.7966 1.4396 1.4312
H 22 1.2004 5.6782 1.9767 2.6317 6.1410 6.1194
C 19 C 20 C 21 H 22
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C 19 0.0000
C 20 1.4426 0.0000
C 21 0.8250 0.8352 0.0000
H 22 6.9450 6.9702 7.3308 0.0000
ATOMIC CHARGES
C 1 0.4214357277
N 2 -0.2669439876
N 3 -0.1690552445
O 4 -0.2245524697
O 5 -0.4285399581
C 6 0.1353446301
C 7 0.0942132058
C 8 0.1146625542
C 9 0.2613399226
C 10 0.2367616976
F 11 -0.2070952559
F 12 -0.2070952559
C 13 0.0723560103
C 14 0.0213208470
C 15 0.0191402205
C 16 0.0246410764
C 17 -0.0006876074
C 18 -0.0006876074
C 19 -0.0002074756
C 20 -0.0002074756
C 21 -0.0000171340
H 22 0.1038735793
BOND ANGLES
13 2 7 C3 N3 C3 119.483
2 7 8 N3 C3 C3 120.415
21 20 17 Car Car Car 119.022
20 17 14 Car Car Car 120.028
7 2 13 C3 N3 C3 119.483
2 13 15 N3 C3 C3 119.810
17 20 21 Car Car Car 119.022
20 21 19 Car Car Car 120.669
TORSION ANGLES
6 2 7 8 179.974
13 2 7 8 0.026
8 3 1 4 0.026
8 3 1 5 179.974
10 5 1 3 179.974
10 5 1 4 0.026
9 6 2 7 179.974
9 6 2 13 0.026
2 7 8 3 179.974
2 7 8 16 0.026
7 8 3 1 0.026
16 8 3 1 179.974
11 9 6 2 0.026
12 9 6 2 179.974
22 9 6 2 0.026
14 10 5 1 179.974
2 13 15 16 0.026
17 14 10 5 0.026
18 14 10 5 179.974
13 15 16 8 0.026
15 16 8 7 0.026
15 16 8 3 179.974
20 17 14 10 179.974
20 17 14 18 0.026
19 18 14 10 179.974
19 18 14 17 0.026
21 19 18 14 0.026
21 20 17 14 0.026
20 21 19 18 0.026
7 2 13 15 0.026
6 2 13 15 179.974
17 20 21 19 0.026
CHIRAL ATOMS
N 2 is chiral: counterclockwise
C 8 is chiral: counterclockwise
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