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Quizalofop-P-tefuryl |
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ID: B184457 CAS:119738-06-6 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:n1c(Oc2ccc(OC(C(=O)OCC3OCCC3)C)cc2)cnc2c1ccc(c2)Cl FORMULA: C22H21ClN2O5
MASS: 428.8655
EXACT MASS: 428.1138995
INTERATOMIC DISTANCES
N 1 N 2 C 3 C 4 C 5 C 6
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N 1 0.0000
N 2 1.4876 0.0000
C 3 5.3491 5.1458 0.0000
C 4 0.7396 1.2885 4.6354 0.0000
C 5 1.2885 0.7396 5.7965 1.4838 0.0000
C 6 0.7504 1.2822 5.8925 1.2875 0.7375 0.0000
C 7 1.9701 1.2792 6.4250 2.2270 0.7432 1.2843
C 8 4.6354 4.5225 0.7396 3.9313 5.1458 5.2008
O 9 4.1319 3.8625 1.2833 3.4038 4.5167 4.6385
O 10 5.8860 5.7981 0.7391 5.1938 6.4250 6.4701
O 11 1.2834 1.9633 4.1289 0.7406 2.2243 1.9670
O 12 5.5972 5.1938 0.7458 4.8635 5.8860 6.0718
C 13 1.2931 0.7442 4.5118 0.7500 1.2876 1.4900
O 14 7.1577 7.2386 2.2895 6.5084 7.8272 7.7959
C 15 1.2917 1.9619 6.5987 1.9653 1.2843 0.7432
C 16 2.2342 1.9612 7.0816 2.6785 1.2875 1.4838
C 17 3.3998 3.2411 1.9620 2.6780 3.8583 3.9305
C 18 1.9620 2.2321 3.3998 1.2875 2.6774 2.5750
C 19 6.5885 6.4250 1.2792 5.8860 7.0738 7.1535
C 20 1.9719 2.2275 7.1617 2.5750 1.4879 1.2875
C 21 7.1542 7.0834 1.9630 6.4706 7.7126 7.7505
Cl 22 2.9696 2.5625 7.7083 3.3970 1.9596 2.2192
C 23 3.2306 3.4062 2.2296 2.5708 3.9274 3.8583
C 24 2.9614 2.5708 2.5750 2.2218 3.2306 3.3971
C 25 2.5625 2.9675 2.9722 1.9588 3.3956 3.2329
C 26 2.2147 1.9604 3.2440 1.4750 2.5625 2.6677
C 27 7.8794 7.9821 3.0098 7.2384 8.5673 8.5257
C 28 4.5167 4.6446 1.2838 3.8625 5.2008 5.1500
C 29 7.8722 7.7501 2.6048 7.1809 8.3943 8.4561
C 30 8.2870 8.2706 3.1617 7.6184 8.8899 8.9032
C 7 C 8 O 9 O 10 O 11 O 12
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C 7 0.0000
C 8 5.7986 0.0000
O 9 5.1417 0.7447 0.0000
O 10 7.0754 1.2792 1.9588 0.0000
O 11 2.9675 3.4011 2.9666 4.6304 0.0000
O 12 6.4618 1.2853 1.4792 1.2885 4.4458 0.0000
C 13 1.9630 3.8583 3.2343 5.1375 1.2864 4.6264
O 14 8.5057 2.7452 3.4706 1.5507 5.8761 2.7313
C 15 1.4875 5.8966 5.3560 7.1577 2.5750 6.7997
C 16 0.7468 6.4333 5.8005 7.7125 3.4035 7.1535
C 17 4.5146 1.2875 0.7432 2.5667 2.2233 2.2225
C 18 3.4023 2.6780 2.2275 3.9240 0.7391 3.7067
C 19 7.7042 1.9547 2.5625 0.7396 5.3440 1.4838
C 20 1.2935 6.4783 5.8974 7.7509 3.2402 7.3093
C 21 8.3614 2.5667 3.2324 1.2875 5.8885 2.2321
Cl 22 1.2833 7.0795 6.4250 8.3570 4.1277 7.7385
C 23 4.6345 1.4900 1.2915 2.6764 1.9596 2.6784
C 24 3.8500 1.9711 1.2917 3.2361 1.9529 2.6764
C 25 4.1268 2.2326 1.9673 3.4038 1.2792 3.4019
C 26 3.2256 2.5833 1.9751 3.8626 1.2709 3.4065
C 27 9.2482 3.4886 4.2109 2.2750 6.5964 3.3930
C 28 5.8952 0.7417 1.2885 1.4792 3.2385 1.9646
C 29 9.0293 3.2575 3.8878 1.9872 6.6123 2.7322
C 30 9.5470 3.7485 4.4278 2.4735 7.0111 3.3910
C 13 O 14 C 15 C 16 C 17 C 18
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C 13 0.0000
O 14 6.5472 0.0000
C 15 2.2333 8.4476 0.0000
C 16 2.5750 9.1102 1.2864 0.0000
C 17 2.5708 4.0014 4.6385 5.1458 0.0000
C 18 1.4879 5.2209 3.2390 3.9315 1.4843 0.0000
C 19 5.7880 1.3220 7.8513 8.3596 3.2275 4.6284
C 20 2.6843 9.0834 0.7426 0.7458 5.2014 3.8625
C 21 6.4250 0.7339 8.4319 9.0000 3.8542 5.1938
Cl 22 3.2320 9.7792 1.9583 0.7354 5.7941 4.6325
C 23 2.6768 3.9376 4.5159 5.1978 0.7458 1.2833
C 24 1.9555 4.7127 4.1289 4.5118 0.7463 1.2801
C 25 2.2233 4.6007 3.8542 4.6325 1.2864 0.7354
C 26 1.2750 5.2805 3.3932 3.8500 1.2958 0.7376
C 27 7.2887 0.7445 9.1705 9.8492 4.7457 5.9511
C 28 3.9323 2.6459 5.8046 6.4782 1.4874 2.5750
C 29 7.1074 1.1944 9.1449 9.6809 4.5408 5.9103
C 30 7.6032 1.1973 9.5720 10.1771 5.0340 6.3343
C 19 C 20 C 21 Cl 22 C 23 C 24
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C 19 0.0000
C 20 8.4282 0.0000
C 21 0.7483 9.0333 0.0000
Cl 22 8.9876 1.2822 9.6434 0.0000
C 23 3.3987 5.1458 3.9289 5.8870 0.0000
C 24 3.8543 4.6344 4.5178 5.1333 1.2885 0.0000
C 25 4.1319 4.5139 4.6395 5.3428 0.7426 1.4792
C 26 4.5174 3.9224 5.1501 4.5021 1.4910 0.7468
C 27 1.9239 9.8131 1.1971 10.5206 4.6682 5.4569
C 28 2.2188 6.4375 2.6712 7.1587 1.2917 2.2337
C 29 1.3265 9.7355 0.7421 10.3125 4.6541 5.1794
C 30 1.9237 10.1892 1.1988 10.8278 5.0565 5.7095
C 25 C 26 C 27 C 28 C 29 C 30
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C 25 0.0000
C 26 1.2813 0.0000
C 27 5.3184 6.0234 0.0000
C 28 1.9735 2.6883 3.3773 0.0000
C 29 5.3709 5.8345 1.1954 3.4074 0.0000
C 30 5.7446 6.3286 0.7370 3.7730 0.7402 0.0000
ATOMIC CHARGES
N 1 -0.2084979632
N 2 -0.2373863770
C 3 0.3576404275
C 4 0.2493034734
C 5 0.1000093785
C 6 0.1020695997
C 7 0.0320217685
C 8 0.2634263655
O 9 -0.4678576494
O 10 -0.4433830207
O 11 -0.4348229838
O 12 -0.2460856421
C 13 0.1567629234
O 14 -0.3524388959
C 15 0.0216037903
C 16 0.0592680114
C 17 0.1393820149
C 18 0.1474444198
C 19 0.2377691634
C 20 0.0130397008
C 21 0.1588759657
Cl 22 -0.0821929601
C 23 0.0400476673
C 24 0.0400476673
C 25 0.0406682769
C 26 0.0406682769
C 27 0.1422963538
C 28 0.0596214283
C 29 0.0360074193
C 30 0.0346913998
BOND ANGLES
16 7 5 Car Car Car 119.556
7 5 6 Car Car Car 120.301
2 13 4 Nar Car Car 119.148
13 4 1 Car Car Nar 120.466
17 23 25 Car Car Car 119.589
23 25 18 Car Car Car 120.503
30 27 14 C3 C3 O3 107.838
27 14 21 C3 O3 C3 108.141
4 13 2 Car Car Nar 119.148
13 2 5 Car Nar Car 120.386
5 7 16 Car Car Car 119.556
7 16 20 Car Car Car 120.143
25 23 17 Car Car Car 119.589
23 17 24 Car Car Car 119.430
14 27 30 O3 C3 C3 107.838
27 30 29 C3 C3 C3 108.045
TORSION ANGLES
13 2 5 6 0.026
13 2 5 7 179.974
10 3 8 9 179.974
10 3 8 28 0.026
12 3 8 9 0.026
12 3 8 28 179.974
11 4 1 6 179.974
13 4 1 6 0.026
2 5 6 1 0.026
2 5 6 15 179.974
7 5 6 1 179.974
7 5 6 15 0.026
5 6 1 4 0.026
15 6 1 4 179.974
16 7 5 2 179.974
16 7 5 6 0.026
3 8 9 17 179.974
28 8 9 17 0.026
8 9 17 24 179.974
8 9 17 23 0.026
19 10 3 8 179.974
19 10 3 12 0.026
18 11 4 1 179.974
18 11 4 13 0.026
2 13 4 1 0.026
2 13 4 11 179.974
27 14 21 19 179.974
27 14 21 29 0.026
20 15 6 5 0.026
20 15 6 1 179.974
22 16 20 15 179.974
7 16 20 15 0.026
9 17 24 26 179.974
23 17 24 26 0.026
25 18 11 4 179.974
26 18 11 4 0.026
21 19 10 3 179.974
16 20 15 6 0.026
14 21 19 10 0.026
29 21 19 10 179.974
17 23 25 18 0.026
17 24 26 18 0.026
23 25 18 11 179.974
23 25 18 26 0.026
24 26 18 11 179.974
24 26 18 25 0.026
30 27 14 21 0.026
30 29 21 14 0.026
30 29 21 19 179.974
27 30 29 21 0.026
4 13 2 5 0.026
5 7 16 20 0.026
5 7 16 22 179.974
25 23 17 9 179.974
25 23 17 24 0.026
14 27 30 29 0.026
CHIRAL ATOMS
C 8 is chiral: counterclockwise
C 21 is chiral: counterclockwise
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